(10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one

C27H44O — CID 2752864

IUPAC(10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H]3CCC45CCC(=O)C4C5(C)C3CC[C@@]21C
InChIInChI=1S/C27H44O/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-15-27-16-13-23(28)24(27)26(27,5)22(19)12-14-25(20,21)4/h17-22,24H,6-16H2,1-5H3/t18-,19+,20-,21?,22?,24?,25-,26?,27?/m1/s1
InChIKeyHZLDSDAIGDUPNB-JAXQNTEJSA-N
MW384.65 g/mol
LogP7.29
Rot. Bonds5

About (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one

(10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one (PubChem CID 2752864) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one.

Molecular Properties

Compound Name(10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one
PubChem CID2752864
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name(10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H]3CCC45CCC(=O)C4C5(C)C3CC[C@@]21C
InChIInChI=1S/C27H44O/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-15-27-16-13-23(28)24(27)26(27,5)22(19)12-14-25(20,21)4/h17-22,24H,6-16H2,1-5H3/t18-,19+,20-,21?,22?,24?,25-,26?,27?/m1/s1
InChIKeyHZLDSDAIGDUPNB-JAXQNTEJSA-N
XLogP7.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57043451
(5S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125031078
(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45044348
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159132532
10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
CID 580421
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167995481
(8S,9S,10R,13R,14S,17R)-4-(2-bromoprop-2-enyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57049252
(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-methylidene-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10000951
(8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57370943

Frequently Asked Questions

What is the IUPAC name of (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one?
The IUPAC name of (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one (CID 2752864) is (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one.
What is the SMILES notation for (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one?
The canonical SMILES for (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one is CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H]3CCC45CCC(=O)C4C5(C)C3CC[C@@]21C.
What is the InChIKey of (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one?
The InChIKey is HZLDSDAIGDUPNB-JAXQNTEJSA-N. The full InChI is InChI=1S/C27H44O/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-15-27-16-13-23(28)24(27)26(27,5)22(19)12-14-25(20,21)4/h17-22,24H,6-16H2,1-5H3/t18-,19+,20-,21?,22?,24?,25-,26?,27?/m1/s1.
What are the key properties of (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one?
(10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one has a molecular weight of 384.65 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one is sourced from PubChem (CID 2752864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).