(1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol

C27H46O — CID 165416361

IUPAC(1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC5[C@]4(C)[C@]53CC[C@]12C
InChIInChI=1S/C27H46O/c1-17(2)7-6-8-18(3)21-11-12-22-23-10-9-19-15-20(28)16-24-26(19,5)27(23,24)14-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23+,24?,25-,26-,27+/m1/s1
InChIKeyTYOCXPGTLLTRAM-DVWACBDHSA-N
MW386.66 g/mol
LogP7.08
Rot. Bonds5

About (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol

(1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol (PubChem CID 165416361) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol.

Molecular Properties

Compound Name(1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol
PubChem CID165416361
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name(1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC5[C@]4(C)[C@]53CC[C@]12C
InChIInChI=1S/C27H46O/c1-17(2)7-6-8-18(3)21-11-12-22-23-10-9-19-15-20(28)16-24-26(19,5)27(23,24)14-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23+,24?,25-,26-,27+/m1/s1
InChIKeyTYOCXPGTLLTRAM-DVWACBDHSA-N
XLogP7.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol with MolForge

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Launch Full Analysis

Related Compounds

(8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 57319926
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 57268413
(3S,8S,9S,10R,13R,14S,17R)-1-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141430548
(1R,3S,5R,8R,9S,10S,13R,14S,17R)-1-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141409837
(3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 22294405
(2S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 12724561
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-propoxypropane
CID 69168819
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol?
The IUPAC name of (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol (CID 165416361) is (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol.
What is the SMILES notation for (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol?
The canonical SMILES for (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC5[C@]4(C)[C@]53CC[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol?
The InChIKey is TYOCXPGTLLTRAM-DVWACBDHSA-N. The full InChI is InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)21-11-12-22-23-10-9-19-15-20(28)16-24-26(19,5)27(23,24)14-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23+,24?,25-,26-,27+/m1/s1.
What are the key properties of (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol?
(1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol has a molecular weight of 386.66 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol is sourced from PubChem (CID 165416361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).