(1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one

C33H48O — CID 14928863

IUPAC(1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one
SMILESC/C1=C\C=C(\c2ccccc2)CC(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21
InChIInChI=1S/C33H48O/c1-23(2)10-9-11-25(4)31-18-19-32-30-17-16-28(34)22-27(26-12-7-6-8-13-26)15-14-24(3)29(30)20-21-33(31,32)5/h6-8,12-15,23,25,29-32H,9-11,16-22H2,1-5H3/b24-14+,27-15+/t25-,29-,30-,31-,32+,33-/m1/s1
InChIKeyQHGCCZKXFRFCAH-IPUOULLQSA-N
MW460.75 g/mol
LogP9.29
Rot. Bonds6

About (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one

(1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one (PubChem CID 14928863) has the molecular formula C33H48O and a molecular weight of 460.75 g/mol. Its IUPAC name is (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one.

Molecular Properties

Compound Name(1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one
PubChem CID14928863
Molecular FormulaC33H48O
Molecular Weight460.75 g/mol
Exact Mass460.37
IUPAC Name(1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one
SMILESC/C1=C\C=C(\c2ccccc2)CC(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21
InChIInChI=1S/C33H48O/c1-23(2)10-9-11-25(4)31-18-19-32-30-17-16-28(34)22-27(26-12-7-6-8-13-26)15-14-24(3)29(30)20-21-33(31,32)5/h6-8,12-15,23,25,29-32H,9-11,16-22H2,1-5H3/b24-14+,27-15+/t25-,29-,30-,31-,32+,33-/m1/s1
InChIKeyQHGCCZKXFRFCAH-IPUOULLQSA-N
XLogP9.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2Z,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one
CID 10322030
(1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione
CID 10597143
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139024553
(8S,9S,10R,13R,14S,17R)-4-benzyl-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 57297059
(8S,9S,10R,13R,14S,17R)-4-benzyl-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 54334069
(4S,5R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-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 10578048
(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
(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)-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
(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
(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
1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
CID 635532

Frequently Asked Questions

What is the IUPAC name of (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one?
The IUPAC name of (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one (CID 14928863) is (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one.
What is the SMILES notation for (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one?
The canonical SMILES for (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one is C/C1=C\C=C(\c2ccccc2)CC(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21.
What is the InChIKey of (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one?
The InChIKey is QHGCCZKXFRFCAH-IPUOULLQSA-N. The full InChI is InChI=1S/C33H48O/c1-23(2)10-9-11-25(4)31-18-19-32-30-17-16-28(34)22-27(26-12-7-6-8-13-26)15-14-24(3)29(30)20-21-33(31,32)5/h6-8,12-15,23,25,29-32H,9-11,16-22H2,1-5H3/b24-14+,27-15+/t25-,29-,30-,31-,32+,33-/m1/s1.
What are the key properties of (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one?
(1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one has a molecular weight of 460.75 g/mol, XLogP of 9.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4E,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-5-phenyltricyclo[8.7.0.011,15]heptadeca-2,4-dien-7-one is sourced from PubChem (CID 14928863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).