15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol

C30H52O — CID 142078619

IUPAC15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol
SMILESCCC(CC[C@@H](C)C1CCC2C3CC=C4CC(O)CCCC4(C)C3CCC21C)C(C)C
InChIInChI=1S/C30H52O/c1-7-22(20(2)3)11-10-21(4)26-14-15-27-25-13-12-23-19-24(31)9-8-17-29(23,5)28(25)16-18-30(26,27)6/h12,20-22,24-28,31H,7-11,13-19H2,1-6H3/t21-,22?,24?,25?,26?,27?,28?,29?,30?/m1/s1
InChIKeyBMQGFDGOECODPE-GSUSVCNYSA-N
MW428.75 g/mol
LogP8.41
Rot. Bonds6

About 15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol

15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol (PubChem CID 142078619) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is 15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol.

Molecular Properties

Compound Name15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol
PubChem CID142078619
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol
SMILESCCC(CC[C@@H](C)C1CCC2C3CC=C4CC(O)CCCC4(C)C3CCC21C)C(C)C
InChIInChI=1S/C30H52O/c1-7-22(20(2)3)11-10-21(4)26-14-15-27-25-13-12-23-19-24(31)9-8-17-29(23,5)28(25)16-18-30(26,27)6/h12,20-22,24-28,31H,7-11,13-19H2,1-6H3/t21-,22?,24?,25?,26?,27?,28?,29?,30?/m1/s1
InChIKeyBMQGFDGOECODPE-GSUSVCNYSA-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'}

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Related Compounds

(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
(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,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-7-methyloctan-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 139376856
(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
17-(5-ethyl-7-hydroxy-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 14562763
(3S,10R,13R,17R)-17-[(2R,5S)-5-(2-hydroxyethyl)-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 137455379
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-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,5R)-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 67572087
(10R,13R)-17-(5,6-dimethylheptan-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 58691107
(3S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-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 163959849
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424994
(3S,8R,9R,10R,13S,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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 163015457

Frequently Asked Questions

What is the IUPAC name of 15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol?
The IUPAC name of 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) is 15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol.
What is the SMILES notation for 15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol?
The canonical SMILES for 15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol is CCC(CC[C@@H](C)C1CCC2C3CC=C4CC(O)CCCC4(C)C3CCC21C)C(C)C.
What is the InChIKey of 15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol?
The InChIKey is BMQGFDGOECODPE-GSUSVCNYSA-N. The full InChI is InChI=1S/C30H52O/c1-7-22(20(2)3)11-10-21(4)26-14-15-27-25-13-12-23-19-24(31)9-8-17-29(23,5)28(25)16-18-30(26,27)6/h12,20-22,24-28,31H,7-11,13-19H2,1-6H3/t21-,22?,24?,25?,26?,27?,28?,29?,30?/m1/s1.
What are the key properties of 15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol?
15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-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 15-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-6-ol is sourced from PubChem (CID 142078619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).