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

C20H32O4 — CID 90344374

IUPAC(3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
SMILESCO[C@H]1[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](O)C(=O)C[C@H]34)[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H32O4/c1-19-9-7-15(21)17(24-3)13(19)5-4-11-12(19)6-8-20(2)14(11)10-16(22)18(20)23/h11-15,17-18,21,23H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,17-,18+,19-,20+/m0/s1
InChIKeyACNJESCCZWDPNS-CDJYTWJSSA-N
MW336.47 g/mol
LogP2.55
Rot. Bonds1

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

(3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 90344374) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
PubChem CID90344374
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
SMILESCO[C@H]1[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](O)C(=O)C[C@H]34)[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H32O4/c1-19-9-7-15(21)17(24-3)13(19)5-4-11-12(19)6-8-20(2)14(11)10-16(22)18(20)23/h11-15,17-18,21,23H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,17-,18+,19-,20+/m0/s1
InChIKeyACNJESCCZWDPNS-CDJYTWJSSA-N
XLogP2.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 15850902
17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 3580302
(3S,4S,5S,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162961569
[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580237
(3S,8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 118453840
17-ethyl-3-hydroxy-2-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162902169
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 45360372
(2R,3R,4R,5S,8R,9R,10R,13S,14R,17R)-17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 163100814
(3S,4R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 163016862

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (CID 90344374) is (3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one is CO[C@H]1[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](O)C(=O)C[C@H]34)[C@]2(C)CC[C@@H]1O.
What is the InChIKey of (3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is ACNJESCCZWDPNS-CDJYTWJSSA-N. The full InChI is InChI=1S/C20H32O4/c1-19-9-7-15(21)17(24-3)13(19)5-4-11-12(19)6-8-20(2)14(11)10-16(22)18(20)23/h11-15,17-18,21,23H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,17-,18+,19-,20+/m0/s1.
What are the key properties of (3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
(3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 336.47 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 90344374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).