6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid

C29H44O3 — CID 163084636

IUPAC6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid
SMILESCC(=CCCC(C)C1CCC2(C)C(C=C3C2CCC2C(C)(C)C(=O)CCC32C)C1)C(=O)O
InChIInChI=1S/C29H44O3/c1-18(8-7-9-19(2)26(31)32)20-12-14-28(5)21(16-20)17-23-22(28)10-11-24-27(3,4)25(30)13-15-29(23,24)6/h9,17-18,20-22,24H,7-8,10-16H2,1-6H3,(H,31,32)
InChIKeyGDMFGDZUWQZFMV-UHFFFAOYSA-N
MW440.67 g/mol
LogP7.22
Rot. Bonds5

About 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid

6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid (PubChem CID 163084636) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid
PubChem CID163084636
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid
SMILESCC(=CCCC(C)C1CCC2(C)C(C=C3C2CCC2C(C)(C)C(=O)CCC32C)C1)C(=O)O
InChIInChI=1S/C29H44O3/c1-18(8-7-9-19(2)26(31)32)20-12-14-28(5)21(16-20)17-23-22(28)10-11-24-27(3,4)25(30)13-15-29(23,24)6/h9,17-18,20-22,24H,7-8,10-16H2,1-6H3,(H,31,32)
InChIKeyGDMFGDZUWQZFMV-UHFFFAOYSA-N
XLogP7.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid with MolForge

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Related Compounds

(6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid
CID 162857226
(Z,6R)-6-[(4aS,6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 163015673
(Z,6R)-6-[(6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 172883435
(Z)-6-[(10S,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 5320096
(Z,6R)-6-[(4aS,6bR,9R,10aS,11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 162999854
(E,6R)-6-[(5R,9R,10R,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132509789
(6S)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162935468
(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 11294322
(Z)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 46894100
(E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 170910367
(Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid
CID 102131645
(Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 162852990

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid?
The IUPAC name of 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid (CID 163084636) is 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid.
What is the SMILES notation for 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid?
The canonical SMILES for 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid is CC(=CCCC(C)C1CCC2(C)C(C=C3C2CCC2C(C)(C)C(=O)CCC32C)C1)C(=O)O.
What is the InChIKey of 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid?
The InChIKey is GDMFGDZUWQZFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O3/c1-18(8-7-9-19(2)26(31)32)20-12-14-28(5)21(16-20)17-23-22(28)10-11-24-27(3,4)25(30)13-15-29(23,24)6/h9,17-18,20-22,24H,7-8,10-16H2,1-6H3,(H,31,32).
What are the key properties of 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid?
6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid has a molecular weight of 440.67 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid is sourced from PubChem (CID 163084636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).