methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate

C31H48O4 — CID 134815509

IUPACmethyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C31H48O4/c1-20(10-9-11-21(2)26(33)35-8)22-14-16-29(6)24-13-12-23-27(3,4)25(32)15-17-30(23,7)31(24,34)19-18-28(22,29)5/h9-11,20,22-24,34H,12-19H2,1-8H3/b10-9+,21-11+/t20-,22-,23+,24?,28-,29+,30+,31-/m1/s1
InChIKeyUPWSDOSPRAVERD-RKXSILNUSA-N
MW484.72 g/mol
LogP6.67
Rot. Bonds4

About methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate

methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate (PubChem CID 134815509) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate
PubChem CID134815509
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Namemethyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C31H48O4/c1-20(10-9-11-21(2)26(33)35-8)22-14-16-29(6)24-13-12-23-27(3,4)25(32)15-17-30(23,7)31(24,34)19-18-28(22,29)5/h9-11,20,22-24,34H,12-19H2,1-8H3/b10-9+,21-11+/t20-,22-,23+,24?,28-,29+,30+,31-/m1/s1
InChIKeyUPWSDOSPRAVERD-RKXSILNUSA-N
XLogP6.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate with MolForge

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Related Compounds

methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
CID 162998984
(2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide
CID 163017134
(Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
CID 163018362
(1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one
CID 123268857
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 10550282
(E,6R)-4-hydroxy-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
CID 45271778
methyl (E,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate
CID 154730928
(1S,3R,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 44511353
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437
methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
CID 72773623
(1S,3R,8S,11S,12S,15R,16R)-15-[(E,2S,3R)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 636706
(1S,3R,12S,15R,16R)-15-[(E,2S)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162852227

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate (CID 134815509) is methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate is COC(=O)/C(C)=C/C=C/[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C.
What is the InChIKey of methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate?
The InChIKey is UPWSDOSPRAVERD-RKXSILNUSA-N. The full InChI is InChI=1S/C31H48O4/c1-20(10-9-11-21(2)26(33)35-8)22-14-16-29(6)24-13-12-23-27(3,4)25(32)15-17-30(23,7)31(24,34)19-18-28(22,29)5/h9-11,20,22-24,34H,12-19H2,1-8H3/b10-9+,21-11+/t20-,22-,23+,24?,28-,29+,30+,31-/m1/s1.
What are the key properties of methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate?
methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate has a molecular weight of 484.72 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate is sourced from PubChem (CID 134815509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).