[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate

C30H50O2 — CID 163046349

IUPAC[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@]2(C)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIInChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)25-12-13-27-24-10-11-26-23(18-32-22(5)31)14-16-30(26,7)28(24)15-17-29(25,27)6/h8-9,19-21,23-28H,10-18H2,1-7H3/b9-8+/t20-,21+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1
InChIKeyFKPWBLPQJCETBX-DXUKAOQFSA-N
MW442.73 g/mol
LogP7.92
Rot. Bonds6

About [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate

[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate (PubChem CID 163046349) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate
PubChem CID163046349
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@]2(C)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIInChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)25-12-13-27-24-10-11-26-23(18-32-22(5)31)14-16-30(26,7)28(24)15-17-29(25,27)6/h8-9,19-21,23-28H,10-18H2,1-7H3/b9-8+/t20-,21+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1
InChIKeyFKPWBLPQJCETBX-DXUKAOQFSA-N
XLogP7.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate with MolForge

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Related Compounds

[(1S,3aR,5aR,10aS)-6-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol
CID 23425061
(8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21159878
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162920764
[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681
[(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate
CID 154299138
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163188260
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162928945
[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031246
(3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 162894448
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 550570
ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
CID 163188928
(8S,10R,13R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171157794

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate?
The IUPAC name of [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate (CID 163046349) is [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate.
What is the SMILES notation for [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate?
The canonical SMILES for [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@@]2(C)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12.
What is the InChIKey of [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate?
The InChIKey is FKPWBLPQJCETBX-DXUKAOQFSA-N. The full InChI is InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)25-12-13-27-24-10-11-26-23(18-32-22(5)31)14-16-30(26,7)28(24)15-17-29(25,27)6/h8-9,19-21,23-28H,10-18H2,1-7H3/b9-8+/t20-,21+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1.
What are the key properties of [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate?
[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate has a molecular weight of 442.73 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate is sourced from PubChem (CID 163046349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).