(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C29H46O — CID 69410794

IUPAC(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CC1CCCC1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C29H46O/c1-19(18-20-8-6-7-9-20)22-11-12-23-21-10-13-25-27(2,3)26(30)15-17-29(25,5)24(21)14-16-28(22,23)4/h12,19-20,22,25-26,30H,6-11,13-18H2,1-5H3/t19-,22-,25?,26?,28-,29-/m1/s1
InChIKeyLGZPJBDWEUDQAR-JKKBPDSOSA-N
MW410.69 g/mol
LogP7.84
Rot. Bonds3

About (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 69410794) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID69410794
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CC1CCCC1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C29H46O/c1-19(18-20-8-6-7-9-20)22-11-12-23-21-10-13-25-27(2,3)26(30)15-17-29(25,5)24(21)14-16-28(22,23)4/h12,19-20,22,25-26,30H,6-11,13-18H2,1-5H3/t19-,22-,25?,26?,28-,29-/m1/s1
InChIKeyLGZPJBDWEUDQAR-JKKBPDSOSA-N
XLogP7.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 69411638
(5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70189725
(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 10164225
(3S,5R,10S,13R,17S)-17-[(1R)-1-[(3-fluorophenyl)methoxy]ethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 54189667
3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 142652651
(5S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-3-carbaldehyde
CID 174438954
ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate
CID 70139220
(2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57143445
(10S,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 173248958
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-4,1'-cyclohexane]
CID 173248814
ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 70040517
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 141005150

Frequently Asked Questions

What is the IUPAC name of (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 69410794) is (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CC1CCCC1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O)C(C)(C)C1CC3.
What is the InChIKey of (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is LGZPJBDWEUDQAR-JKKBPDSOSA-N. The full InChI is InChI=1S/C29H46O/c1-19(18-20-8-6-7-9-20)22-11-12-23-21-10-13-25-27(2,3)26(30)15-17-29(25,5)24(21)14-16-28(22,23)4/h12,19-20,22,25-26,30H,6-11,13-18H2,1-5H3/t19-,22-,25?,26?,28-,29-/m1/s1.
What are the key properties of (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 410.69 g/mol, XLogP of 7.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 69410794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).