(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

C30H50O — CID 101323711

IUPAC(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILESCC(C)[C@@H](C)C1CC1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4C[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50O/c1-17(2)18(3)22-14-23(22)19(4)25-7-8-26-24-13-20-15-30(20)16-21(31)9-12-29(30,6)27(24)10-11-28(25,26)5/h17-27,31H,7-16H2,1-6H3/t18-,19-,20-,21+,22?,23?,24+,25-,26+,27+,28-,29-,30+/m1/s1
InChIKeyKBIISECRRPIFNU-ZRECPQCJSA-N
MW426.73 g/mol
LogP7.57
Rot. Bonds4

About (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (PubChem CID 101323711) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

Molecular Properties

Compound Name(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
PubChem CID101323711
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILESCC(C)[C@@H](C)C1CC1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4C[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50O/c1-17(2)18(3)22-14-23(22)19(4)25-7-8-26-24-13-20-15-30(20)16-21(31)9-12-29(30,6)27(24)10-11-28(25,26)5/h17-27,31H,7-16H2,1-6H3/t18-,19-,20-,21+,22?,23?,24+,25-,26+,27+,28-,29-,30+/m1/s1
InChIKeyKBIISECRRPIFNU-ZRECPQCJSA-N
XLogP7.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163056960
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163056959
15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 5367750
(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 18634618
(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
CID 11243586
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,8,15-trimethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 134906962
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 22794580

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The IUPAC name of (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (CID 101323711) is (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.
What is the SMILES notation for (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The canonical SMILES for (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is CC(C)[C@@H](C)C1CC1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4C[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The InChIKey is KBIISECRRPIFNU-ZRECPQCJSA-N. The full InChI is InChI=1S/C30H50O/c1-17(2)18(3)22-14-23(22)19(4)25-7-8-26-24-13-20-15-30(20)16-21(31)9-12-29(30,6)27(24)10-11-28(25,26)5/h17-27,31H,7-16H2,1-6H3/t18-,19-,20-,21+,22?,23?,24+,25-,26+,27+,28-,29-,30+/m1/s1.
What are the key properties of (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol has a molecular weight of 426.73 g/mol, XLogP of 7.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is sourced from PubChem (CID 101323711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).