(2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol

C28H46O — CID 59896394

IUPAC(2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H]2C[C@@]21CC3
InChIInChI=1S/C28H46O/c1-18(2)7-6-8-19(3)21-9-10-22-20-11-16-28-17-24(28)25(29)13-15-27(28,5)23(20)12-14-26(21,22)4/h18-19,21-22,24-25,29H,6-17H2,1-5H3/t19-,21-,22?,24+,25+,26-,27-,28+/m1/s1
InChIKeyLEJUUCUMQIXWKI-SALQRPIVSA-N
MW398.68 g/mol
LogP7.53
Rot. Bonds5

About (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol

(2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol (PubChem CID 59896394) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol.

Molecular Properties

Compound Name(2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol
PubChem CID59896394
Molecular FormulaC28H46O
Molecular Weight398.68 g/mol
Exact Mass398.35
IUPAC Name(2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H]2C[C@@]21CC3
InChIInChI=1S/C28H46O/c1-18(2)7-6-8-19(3)21-9-10-22-20-11-16-28-17-24(28)25(29)13-15-27(28,5)23(20)12-14-26(21,22)4/h18-19,21-22,24-25,29H,6-17H2,1-5H3/t19-,21-,22?,24+,25+,26-,27-,28+/m1/s1
InChIKeyLEJUUCUMQIXWKI-SALQRPIVSA-N
XLogP7.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol with MolForge

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Related Compounds

(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836
(10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-propyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91362881
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56625046
(3S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6400602
(2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 162901071
(10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-4-(2-methylpropyl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54142025
ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 177352545
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
(10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68987154
4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 534942

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol?
The IUPAC name of (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol (CID 59896394) is (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol.
What is the SMILES notation for (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol?
The canonical SMILES for (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol is CC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H]2C[C@@]21CC3.
What is the InChIKey of (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol?
The InChIKey is LEJUUCUMQIXWKI-SALQRPIVSA-N. The full InChI is InChI=1S/C28H46O/c1-18(2)7-6-8-19(3)21-9-10-22-20-11-16-28-17-24(28)25(29)13-15-27(28,5)23(20)12-14-26(21,22)4/h18-19,21-22,24-25,29H,6-17H2,1-5H3/t19-,21-,22?,24+,25+,26-,27-,28+/m1/s1.
What are the key properties of (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol?
(2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol has a molecular weight of 398.68 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol is sourced from PubChem (CID 59896394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).