(1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid

C30H46O5 — CID 102524491

IUPAC(1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid
SMILESCC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(C[C@H](O)OC[C@]4(C)C(=O)O)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O5/c1-18(2)14-20(31)15-19(3)21-10-12-30(7)23-8-9-24-27(4,22(23)11-13-29(21,30)6)16-25(32)35-17-28(24,5)26(33)34/h8,14,19,21-22,24-25,32H,9-13,15-17H2,1-7H3,(H,33,34)/t19-,21-,22-,24+,25+,27+,28-,29-,30+/m0/s1
InChIKeyREWPDUJUVQUVRA-DOOUQIEBSA-N
MW486.69 g/mol
LogP6.16
Rot. Bonds5

About (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid

(1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid (PubChem CID 102524491) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid
PubChem CID102524491
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid
SMILESCC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(C[C@H](O)OC[C@]4(C)C(=O)O)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O5/c1-18(2)14-20(31)15-19(3)21-10-12-30(7)23-8-9-24-27(4,22(23)11-13-29(21,30)6)16-25(32)35-17-28(24,5)26(33)34/h8,14,19,21-22,24-25,32H,9-13,15-17H2,1-7H3,(H,33,34)/t19-,21-,22-,24+,25+,27+,28-,29-,30+/m0/s1
InChIKeyREWPDUJUVQUVRA-DOOUQIEBSA-N
XLogP6.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid with MolForge

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Related Compounds

(3R,4R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 15894664
(E,6S)-2-methyl-4-oxo-6-[(5S,9S,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-enoic acid
CID 125040455
(1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one
CID 102524488
(2S)-6-methyl-4-oxo-2-[(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-5-enal
CID 163028239
(E,6S)-6-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162964136
6-[(5S,9S,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 129316910
(Z,6R)-6-[(3R,10R,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 138625361
(17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 102059660
17-(5-hydroxy-4-oxopentan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 74833868
(5R,9R,10R,13S,14S)-17-[(2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171319629
(5R,9S,10R,13S,14S,17R)-17-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129317107
(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 15894661

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid?
The IUPAC name of (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid (CID 102524491) is (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid.
What is the SMILES notation for (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid?
The canonical SMILES for (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid is CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(C[C@H](O)OC[C@]4(C)C(=O)O)[C@H]3CC[C@@]12C.
What is the InChIKey of (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid?
The InChIKey is REWPDUJUVQUVRA-DOOUQIEBSA-N. The full InChI is InChI=1S/C30H46O5/c1-18(2)14-20(31)15-19(3)21-10-12-30(7)23-8-9-24-27(4,22(23)11-13-29(21,30)6)16-25(32)35-17-28(24,5)26(33)34/h8,14,19,21-22,24-25,32H,9-13,15-17H2,1-7H3,(H,33,34)/t19-,21-,22-,24+,25+,27+,28-,29-,30+/m0/s1.
What are the key properties of (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid?
(1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid has a molecular weight of 486.69 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid is sourced from PubChem (CID 102524491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).