(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

C30H44O3 — CID 162999854

IUPAC(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
SMILESC=C1[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]2(C)C3=C(C[C@@H]12)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3
InChIInChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,18,21,23,25H,3,8-9,11-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,25-,29+,30-/m1/s1
InChIKeyKXZSCUWAMZKCDF-XQCXZWNKSA-N
MW452.68 g/mol
LogP7.53
Rot. Bonds5

About (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

(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 (PubChem CID 162999854) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162999854
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(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
SMILESC=C1[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]2(C)C3=C(C[C@@H]12)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3
InChIInChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,18,21,23,25H,3,8-9,11-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,25-,29+,30-/m1/s1
InChIKeyKXZSCUWAMZKCDF-XQCXZWNKSA-N
XLogP7.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.53
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 (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 with MolForge

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Related Compounds

(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)-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
(E)-7-hydroxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
CID 56776240
(E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 23928126
(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
(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
(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,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 10410903
(Z)-2-methyl-6-[(13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 126738256
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]2(C)C3=C(C[C@@H]12)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3.
What is the InChIKey of (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?
The InChIKey is KXZSCUWAMZKCDF-XQCXZWNKSA-N. The full InChI is InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,18,21,23,25H,3,8-9,11-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,25-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.68 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162999854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).