Molecules/(3R,5R,6S,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one

(3R,5R,6S,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one

C27H46O3418.70 g/molCID 163114077

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Molecular Identity

(3R,5R,6S,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one

PubChem CID: 163114077

2D Structure

Properties

C₂₇H₄₆O₃

Molecular Formula

418.70

Molecular Weight

g/mol

418.3447

Exact Mass

6.4

XLogP

Above Lipinski threshold

57.5

TPSA

Good oral absorption (< 140 A²)

H-Bond Donors

H-Bond Acceptors

644

Complexity

SMILES

Canonical SMILES

SMILES: CC(C)CCCC(C)C1CCC2C1(C(=O)CC3C2CC(C4C3(CCC(C4)O)C)O)C

Isomeric SMILES

SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

Synonyms(14)

(3R,5R,6S,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-12-oneAgent, AntifungalAnti Fungal AgentsAnti-Fungal AgentsAntifungalAntifungal AgentAntifungal AgentsAntifungal DrugAntifungalsCHEBI:35718CHEBI:86327Fungicides, TherapeuticRefChem:915984Therapeutic Fungicides

Data from PubChem (NCBI)

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Molecular Structure

(3R,5R,6S,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one

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2D molecular structure of (3R,5R,6S,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one

Source: PubChem

Drug Network

Trials and conditions connected to (3R,5R,6S,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one

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