(2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid

C31H46O4 — CID 163044551

IUPAC(2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid
SMILESC=C(/C=C(\C)C(=O)O)[C@H](O)C(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C31H46O4/c1-18(17-19(2)27(34)35)26(33)20(3)21-11-15-30(7)22(21)9-10-24-29(6)14-13-25(32)28(4,5)23(29)12-16-31(24,30)8/h17,21-24,26,33H,1,3,9-16H2,2,4-8H3,(H,34,35)/b19-17+/t21-,22-,23+,24-,26+,29+,30-,31-/m1/s1
InChIKeyKDXKUWDWVJEMJL-GYEJLUTOSA-N
MW482.71 g/mol
LogP6.74
Rot. Bonds5

About (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid

(2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid (PubChem CID 163044551) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid
PubChem CID163044551
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name(2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid
SMILESC=C(/C=C(\C)C(=O)O)[C@H](O)C(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C31H46O4/c1-18(17-19(2)27(34)35)26(33)20(3)21-11-15-30(7)22(21)9-10-24-29(6)14-13-25(32)28(4,5)23(29)12-16-31(24,30)8/h17,21-24,26,33H,1,3,9-16H2,2,4-8H3,(H,34,35)/b19-17+/t21-,22-,23+,24-,26+,29+,30-,31-/m1/s1
InChIKeyKDXKUWDWVJEMJL-GYEJLUTOSA-N
XLogP6.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid with MolForge

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Related Compounds

17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 73082657
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162852762
(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 7092729
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 147691483
(1S,3aS,5aR,5bS,7aR,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 11903078
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 10961136
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 86692373
(5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 129316766
potassium (1R,5aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 44655528
(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 24852171
(5R,8R,9R,10R,13R,14S,17S)-17-[4-[(2R)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86337923
2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enal
CID 11848142

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid?
The IUPAC name of (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid (CID 163044551) is (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid.
What is the SMILES notation for (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid?
The canonical SMILES for (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid is C=C(/C=C(\C)C(=O)O)[C@H](O)C(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid?
The InChIKey is KDXKUWDWVJEMJL-GYEJLUTOSA-N. The full InChI is InChI=1S/C31H46O4/c1-18(17-19(2)27(34)35)26(33)20(3)21-11-15-30(7)22(21)9-10-24-29(6)14-13-25(32)28(4,5)23(29)12-16-31(24,30)8/h17,21-24,26,33H,1,3,9-16H2,2,4-8H3,(H,34,35)/b19-17+/t21-,22-,23+,24-,26+,29+,30-,31-/m1/s1.
What are the key properties of (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid?
(2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid has a molecular weight of 482.71 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid is sourced from PubChem (CID 163044551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).