(5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C22H36O4 — CID 124916866

IUPAC(5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOC1(OC)CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@@]4(O)[C@H]3CC[C@@]2(C)C1
InChIInChI=1S/C22H36O4/c1-18-9-6-16-15(7-10-20(3)17(23)8-11-22(16,20)24)19(18,2)12-13-21(14-18,25-4)26-5/h15-16,24H,6-14H2,1-5H3/t15-,16+,18+,19-,20-,22-/m1/s1
InChIKeyXHSWJTDGBUQZOI-OTMRLVHASA-N
MW364.53 g/mol
LogP4.09
Rot. Bonds2

About (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 124916866) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID124916866
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOC1(OC)CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@@]4(O)[C@H]3CC[C@@]2(C)C1
InChIInChI=1S/C22H36O4/c1-18-9-6-16-15(7-10-20(3)17(23)8-11-22(16,20)24)19(18,2)12-13-21(14-18,25-4)26-5/h15-16,24H,6-14H2,1-5H3/t15-,16+,18+,19-,20-,22-/m1/s1
InChIKeyXHSWJTDGBUQZOI-OTMRLVHASA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol
CID 11868024
(3S,5S,8R,9R,10S,13S,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124507643
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,7,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione;hydrate
CID 67722208
(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 92523749
(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
(5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 151271542
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
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CID 2802599
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CID 10377283
(5R,8R,9S,10S,13R,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11867637
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CID 11868100

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 124916866) is (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is COC1(OC)CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@@]4(O)[C@H]3CC[C@@]2(C)C1.
What is the InChIKey of (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is XHSWJTDGBUQZOI-OTMRLVHASA-N. The full InChI is InChI=1S/C22H36O4/c1-18-9-6-16-15(7-10-20(3)17(23)8-11-22(16,20)24)19(18,2)12-13-21(14-18,25-4)26-5/h15-16,24H,6-14H2,1-5H3/t15-,16+,18+,19-,20-,22-/m1/s1.
What are the key properties of (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 364.53 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 124916866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).