(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C24H36O5 — CID 87996239

IUPAC(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(OC(C)(O)O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H36O5/c1-14-12-17-18(21(3)9-6-16(26)13-20(14)21)7-10-22(4)19(17)8-11-24(22,15(2)25)29-23(5,27)28/h13-14,17-19,27-28H,6-12H2,1-5H3/t14-,17+,18-,19-,21+,22-,24-/m0/s1
InChIKeyXCQBRYOSPVXIEL-RVYFUCBMSA-N
MW404.55 g/mol
LogP3.77
Rot. Bonds3

About (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 87996239) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID87996239
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(OC(C)(O)O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H36O5/c1-14-12-17-18(21(3)9-6-16(26)13-20(14)21)7-10-22(4)19(17)8-11-24(22,15(2)25)29-23(5,27)28/h13-14,17-19,27-28H,6-12H2,1-5H3/t14-,17+,18-,19-,21+,22-,24-/m0/s1
InChIKeyXCQBRYOSPVXIEL-RVYFUCBMSA-N
XLogP3.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165360209
(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174173958
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(6S,8S,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 164766712
(4aR,6aS,6bS,10aR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
CID 101006675
(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
CID 11876184
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 91607551
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298

Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 87996239) is (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(OC(C)(O)O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is XCQBRYOSPVXIEL-RVYFUCBMSA-N. The full InChI is InChI=1S/C24H36O5/c1-14-12-17-18(21(3)9-6-16(26)13-20(14)21)7-10-22(4)19(17)8-11-24(22,15(2)25)29-23(5,27)28/h13-14,17-19,27-28H,6-12H2,1-5H3/t14-,17+,18-,19-,21+,22-,24-/m0/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 404.55 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87996239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).