[(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate

C30H40O4 — CID 102292196

IUPAC[(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate
SMILESCOc1ccc([C@H]2CC3=C(CC[C@H](OC(C)=O)C3)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C2)cc1
InChIInChI=1S/C30H40O4/c1-18(31)28-11-12-29-27-17-21(20-5-7-23(33-4)8-6-20)15-22-16-24(34-19(2)32)9-10-25(22)26(27)13-14-30(28,29)3/h5-8,21,24,26-29H,9-17H2,1-4H3/t21-,24-,26+,27+,28+,29-,30+/m0/s1
InChIKeyJOBNWQRGUUERRW-YPIRXXHISA-N
MW464.65 g/mol
LogP6.63
Rot. Bonds4

About [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate

[(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate (PubChem CID 102292196) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate.

Molecular Properties

Compound Name[(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate
PubChem CID102292196
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name[(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate
SMILESCOc1ccc([C@H]2CC3=C(CC[C@H](OC(C)=O)C3)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C2)cc1
InChIInChI=1S/C30H40O4/c1-18(31)28-11-12-29-27-17-21(20-5-7-23(33-4)8-6-20)15-22-16-24(34-19(2)32)9-10-25(22)26(27)13-14-30(28,29)3/h5-8,21,24,26-29H,9-17H2,1-4H3/t21-,24-,26+,27+,28+,29-,30+/m0/s1
InChIKeyJOBNWQRGUUERRW-YPIRXXHISA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate with MolForge

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Related Compounds

(9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate
CID 3268846
[(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 10452283
[(6S,8R,9R,10R,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 124921336
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555
[(1S,3R,8R,9R,10R,13S,14R,17R)-17-acetyl-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124912059
[17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6111163
(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 11012845
[(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22800270
[(3R,5R,7R,10S,13S)-17-acetyl-7-acetyloxy-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 90121417
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluorosulfonyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 164670514
(4-methoxyphenyl)-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)methanone
CID 145087875
[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71615649

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate?
The IUPAC name of [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate (CID 102292196) is [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate.
What is the SMILES notation for [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate?
The canonical SMILES for [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate is COc1ccc([C@H]2CC3=C(CC[C@H](OC(C)=O)C3)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C2)cc1.
What is the InChIKey of [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate?
The InChIKey is JOBNWQRGUUERRW-YPIRXXHISA-N. The full InChI is InChI=1S/C30H40O4/c1-18(31)28-11-12-29-27-17-21(20-5-7-23(33-4)8-6-20)15-22-16-24(34-19(2)32)9-10-25(22)26(27)13-14-30(28,29)3/h5-8,21,24,26-29H,9-17H2,1-4H3/t21-,24-,26+,27+,28+,29-,30+/m0/s1.
What are the key properties of [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate?
[(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate has a molecular weight of 464.65 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate is sourced from PubChem (CID 102292196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).