(2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene

C27H44 — CID 176928992

IUPAC(2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
SMILESCC(C)CCC[C@@H](C)[C@@]12CC[C@H]3C4CC=C5CCCCC5(C)[C@H]4CCC31C2
InChIInChI=1S/C27H44/c1-19(2)8-7-9-20(3)26-16-14-24-22-12-11-21-10-5-6-15-25(21,4)23(22)13-17-27(24,26)18-26/h11,19-20,22-24H,5-10,12-18H2,1-4H3/t20-,22?,23+,24+,25?,26+,27?/m1/s1
InChIKeyCWVYUMWNPPWMCP-UIHUNHTMSA-N
MW368.65 g/mol
LogP8.17
Rot. Bonds5

About (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene

(2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene (PubChem CID 176928992) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene.

Molecular Properties

Compound Name(2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
PubChem CID176928992
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name(2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
SMILESCC(C)CCC[C@@H](C)[C@@]12CC[C@H]3C4CC=C5CCCCC5(C)[C@H]4CCC31C2
InChIInChI=1S/C27H44/c1-19(2)8-7-9-20(3)26-16-14-24-22-12-11-21-10-5-6-15-25(21,4)23(22)13-17-27(24,26)18-26/h11,19-20,22-24H,5-10,12-18H2,1-4H3/t20-,22?,23+,24+,25?,26+,27?/m1/s1
InChIKeyCWVYUMWNPPWMCP-UIHUNHTMSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene with MolForge

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Related Compounds

10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 142279133
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
N,10,13-trimethyl-N-(4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 170790646
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22826081
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 57186453
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
17-[(E)-5-ethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790669
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54232052

Frequently Asked Questions

What is the IUPAC name of (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene?
The IUPAC name of (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene (CID 176928992) is (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene.
What is the SMILES notation for (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene?
The canonical SMILES for (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene is CC(C)CCC[C@@H](C)[C@@]12CC[C@H]3C4CC=C5CCCCC5(C)[C@H]4CCC31C2.
What is the InChIKey of (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene?
The InChIKey is CWVYUMWNPPWMCP-UIHUNHTMSA-N. The full InChI is InChI=1S/C27H44/c1-19(2)8-7-9-20(3)26-16-14-24-22-12-11-21-10-5-6-15-25(21,4)23(22)13-17-27(24,26)18-26/h11,19-20,22-24H,5-10,12-18H2,1-4H3/t20-,22?,23+,24+,25?,26+,27?/m1/s1.
What are the key properties of (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene?
(2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene has a molecular weight of 368.65 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene is sourced from PubChem (CID 176928992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).