(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C29H48O — CID 22213306

IUPAC(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC=C2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,13,19-20,22,24-26,30H,8-10,12,14-18H2,1-7H3/t20-,22-,24+,25+,26+,28-,29-/m1/s1
InChIKeyHIVKOUVKEZTMKQ-RADBOZLKSA-N
MW412.70 g/mol
LogP7.94
Rot. Bonds5

About (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 22213306) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID22213306
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC=C2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,13,19-20,22,24-26,30H,8-10,12,14-18H2,1-7H3/t20-,22-,24+,25+,26+,28-,29-/m1/s1
InChIKeyHIVKOUVKEZTMKQ-RADBOZLKSA-N
XLogP7.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031064
(3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15480065
(3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 14015390
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 634340
methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 14889276
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 76532555
(3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57384296
[(3S,5R,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 14035700
(3S,5R,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-14-carbonitrile
CID 102093665
(3S,5R,9R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57384297
(3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde
CID 21145202
4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130355001

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 22213306) is (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is HIVKOUVKEZTMKQ-RADBOZLKSA-N. The full InChI is InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,13,19-20,22,24-26,30H,8-10,12,14-18H2,1-7H3/t20-,22-,24+,25+,26+,28-,29-/m1/s1.
What are the key properties of (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 412.70 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 22213306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).