17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C30H52O — CID 163035864

IUPAC17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC(CCC(C)C1CCC2(C)C1CCC1C3(C)CCC(O)CC3=CCC12C)C(C)C
InChIInChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-15-18-29(6)26(25)11-12-27-28(5)16-14-24(31)19-23(28)13-17-30(27,29)7/h13,20-22,24-27,31H,8-12,14-19H2,1-7H3
InChIKeyCQYQNJNHKZSYDU-UHFFFAOYSA-N
MW428.75 g/mol
LogP8.41
Rot. Bonds6

About 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 163035864) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID163035864
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC(CCC(C)C1CCC2(C)C1CCC1C3(C)CCC(O)CC3=CCC12C)C(C)C
InChIInChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-15-18-29(6)26(25)11-12-27-28(5)16-14-24(31)19-23(28)13-17-30(27,29)7/h13,20-22,24-27,31H,8-12,14-19H2,1-7H3
InChIKeyCQYQNJNHKZSYDU-UHFFFAOYSA-N
XLogP8.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163035865
(8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163062174
(3S,8S,10R,13R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5321343
(3R,8R,9R,10S,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965363
(3S,8S,9R,10R,13S,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965367
(3R,8S,9S,10R,13R,14S,16R)-16-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99637581
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68577086
(14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 59917557
(3R,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162918126
15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol
CID 142078619
(3S,7S,10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 157009859
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 139075471

Frequently Asked Questions

What is the IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 163035864) is 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CCC(CCC(C)C1CCC2(C)C1CCC1C3(C)CCC(O)CC3=CCC12C)C(C)C.
What is the InChIKey of 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is CQYQNJNHKZSYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-15-18-29(6)26(25)11-12-27-28(5)16-14-24(31)19-23(28)13-17-30(27,29)7/h13,20-22,24-27,31H,8-12,14-19H2,1-7H3.
What are the key properties of 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 428.75 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163035864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).