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

C20H32O2 — CID 125037002

IUPAC(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C20H32O2/c1-19-10-8-14(21)12-13(19)4-5-15-16-6-7-18(22-3)20(16,2)11-9-17(15)19/h13,15-18H,4-12H2,1-3H3/t13-,15-,16+,17+,18+,19-,20+/m0/s1
InChIKeyZWUUVHILQRWRSQ-VDMKTYGSSA-N
MW304.47 g/mol
LogP4.61
Rot. Bonds1

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

(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 125037002) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID125037002
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C20H32O2/c1-19-10-8-14(21)12-13(19)4-5-15-16-6-7-18(22-3)20(16,2)11-9-17(15)19/h13,15-18H,4-12H2,1-3H3/t13-,15-,16+,17+,18+,19-,20+/m0/s1
InChIKeyZWUUVHILQRWRSQ-VDMKTYGSSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

17-(methoxymethoxy)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 14418317
(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 6427757
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
(5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 90346937
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-prop-2-enoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57094015
[(5S,8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11871552
(8R,9R,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57309831
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 54023301
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
[(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 99571372

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 125037002) is (5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CO[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ZWUUVHILQRWRSQ-VDMKTYGSSA-N. The full InChI is InChI=1S/C20H32O2/c1-19-10-8-14(21)12-13(19)4-5-15-16-6-7-18(22-3)20(16,2)11-9-17(15)19/h13,15-18H,4-12H2,1-3H3/t13-,15-,16+,17+,18+,19-,20+/m0/s1.
What are the key properties of (5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 304.47 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 125037002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).