(1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one

C36H44O2 — CID 99570717

IUPAC(1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
SMILESC[C@@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C
InChIInChI=1S/C36H44O2/c1-24(14-16-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26)30-18-19-31-32-17-15-27-22-28-20-21-35(27,3)36(32,38-28)33(37)23-34(30,31)2/h4-13,16,24,27-28,30-32H,14-15,17-23H2,1-3H3/t24-,27-,28-,30+,31-,32-,34+,35-,36-/m0/s1
InChIKeyDRVVVPKGAZKYPG-GCLVHGKYSA-N
MW508.75 g/mol
LogP8.50
Rot. Bonds5

About (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one

(1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one (PubChem CID 99570717) has the molecular formula C36H44O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one.

Molecular Properties

Compound Name(1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
PubChem CID99570717
Molecular FormulaC36H44O2
Molecular Weight508.75 g/mol
Exact Mass508.33
IUPAC Name(1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
SMILESC[C@@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C
InChIInChI=1S/C36H44O2/c1-24(14-16-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26)30-18-19-31-32-17-15-27-22-28-20-21-35(27,3)36(32,38-28)33(37)23-34(30,31)2/h4-13,16,24,27-28,30-32H,14-15,17-23H2,1-3H3/t24-,27-,28-,30+,31-,32-,34+,35-,36-/m0/s1
InChIKeyDRVVVPKGAZKYPG-GCLVHGKYSA-N
XLogP8.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one with MolForge

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Related Compounds

(1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
CID 124903898
(1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
CID 99576027
2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid
CID 19577088
methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate
CID 133269398
(2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate
CID 11898857
(3R,5S,10S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 126739287
[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124899816
17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4204535
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565874
[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2S)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565460
17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 4619455
[(3R,5S,6R,7R,10S,13R)-7-acetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131966526

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?
The IUPAC name of (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one (CID 99570717) is (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one.
What is the SMILES notation for (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?
The canonical SMILES for (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one is C[C@@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C.
What is the InChIKey of (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?
The InChIKey is DRVVVPKGAZKYPG-GCLVHGKYSA-N. The full InChI is InChI=1S/C36H44O2/c1-24(14-16-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26)30-18-19-31-32-17-15-27-22-28-20-21-35(27,3)36(32,38-28)33(37)23-34(30,31)2/h4-13,16,24,27-28,30-32H,14-15,17-23H2,1-3H3/t24-,27-,28-,30+,31-,32-,34+,35-,36-/m0/s1.
What are the key properties of (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?
(1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one has a molecular weight of 508.75 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one is sourced from PubChem (CID 99570717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).