(2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one

C27H28O2 — CID 11581782

IUPAC(2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one
SMILESC[C@]12CCC3=C(CCc4cc(O)c(CCc5ccccc5)cc43)[C@@]13C[C@H]3CC2=O
InChIInChI=1S/C27H28O2/c1-26-12-11-21-22-13-19(8-7-17-5-3-2-4-6-17)24(28)14-18(22)9-10-23(21)27(26)16-20(27)15-25(26)29/h2-6,13-14,20,28H,7-12,15-16H2,1H3/t20-,26-,27+/m1/s1
InChIKeyKWJUEXVBMIPHFD-UIFDUCBYSA-N
MW384.52 g/mol
LogP5.66
Rot. Bonds3

About (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one

(2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one (PubChem CID 11581782) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one.

Molecular Properties

Compound Name(2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one
PubChem CID11581782
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name(2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one
SMILESC[C@]12CCC3=C(CCc4cc(O)c(CCc5ccccc5)cc43)[C@@]13C[C@H]3CC2=O
InChIInChI=1S/C27H28O2/c1-26-12-11-21-22-13-19(8-7-17-5-3-2-4-6-17)24(28)14-18(22)9-10-23(21)27(26)16-20(27)15-25(26)29/h2-6,13-14,20,28H,7-12,15-16H2,1H3/t20-,26-,27+/m1/s1
InChIKeyKWJUEXVBMIPHFD-UIFDUCBYSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one?
The IUPAC name of (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one (CID 11581782) is (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one.
What is the SMILES notation for (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one?
The canonical SMILES for (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one is C[C@]12CCC3=C(CCc4cc(O)c(CCc5ccccc5)cc43)[C@@]13C[C@H]3CC2=O.
What is the InChIKey of (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one?
The InChIKey is KWJUEXVBMIPHFD-UIFDUCBYSA-N. The full InChI is InChI=1S/C27H28O2/c1-26-12-11-21-22-13-19(8-7-17-5-3-2-4-6-17)24(28)14-18(22)9-10-23(21)27(26)16-20(27)15-25(26)29/h2-6,13-14,20,28H,7-12,15-16H2,1H3/t20-,26-,27+/m1/s1.
What are the key properties of (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one?
(2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one has a molecular weight of 384.52 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one is sourced from PubChem (CID 11581782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).