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

C28H48O2 — CID 174558644

IUPAC(8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(CO)C(C)CCC(C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O2/c1-18(20(3)17-29)9-10-19(2)22-11-12-23-21-16-26(30)25-8-6-7-14-27(25,4)24(21)13-15-28(22,23)5/h18-25,29H,6-17H2,1-5H3/t18?,19?,20?,21-,22+,23-,24-,25?,27+,28+/m0/s1
InChIKeyWKUWOPWNFMHTSC-ICRORSFPSA-N
MW416.69 g/mol
LogP6.90
Rot. Bonds6

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

(8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 174558644) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID174558644
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(CO)C(C)CCC(C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O2/c1-18(20(3)17-29)9-10-19(2)22-11-12-23-21-16-26(30)25-8-6-7-14-27(25,4)24(21)13-15-28(22,23)5/h18-25,29H,6-17H2,1-5H3/t18?,19?,20?,21-,22+,23-,24-,25?,27+,28+/m0/s1
InChIKeyWKUWOPWNFMHTSC-ICRORSFPSA-N
XLogP6.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8R,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 126968866
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
(13R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145410559
methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266194
(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol;methoxymethane
CID 69167151
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262070
17-(5,6-dimethylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 73229505
(2S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-2-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333985
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 15542143
(4R,5S,10R,13R,17R)-17-[(2R,5S,6S)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 162700802
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333680
17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162852094

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 174558644) is (8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CC(CO)C(C)CCC(C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is WKUWOPWNFMHTSC-ICRORSFPSA-N. The full InChI is InChI=1S/C28H48O2/c1-18(20(3)17-29)9-10-19(2)22-11-12-23-21-16-26(30)25-8-6-7-14-27(25,4)24(21)13-15-28(22,23)5/h18-25,29H,6-17H2,1-5H3/t18?,19?,20?,21-,22+,23-,24-,25?,27+,28+/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 416.69 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 174558644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).