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

C30H46O4 — CID 163188928

IUPACethyl (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
SMILESCCOC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIInChI=1S/C30H46O4/c1-8-34-27(32)30(33)17-29(7)24-15-16-28(6)22(20(5)10-9-19(4)18(2)3)13-14-23(28)21(24)11-12-25(29)26(30)31/h9-10,12,18-24,33H,8,11,13-17H2,1-7H3/b10-9+/t19-,20+,21-,22+,23-,24-,28+,29+,30-/m0/s1
InChIKeyHVBGVUIALRKBTG-FJUFCWFFSA-N
MW470.69 g/mol
LogP6.13
Rot. Bonds6

About 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

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 (PubChem CID 163188928) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID163188928
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIInChI=1S/C30H46O4/c1-8-34-27(32)30(33)17-29(7)24-15-16-28(6)22(20(5)10-9-19(4)18(2)3)13-14-23(28)21(24)11-12-25(29)26(30)31/h9-10,12,18-24,33H,8,11,13-17H2,1-7H3/b10-9+/t19-,20+,21-,22+,23-,24-,28+,29+,30-/m0/s1
InChIKeyHVBGVUIALRKBTG-FJUFCWFFSA-N
XLogP6.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(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 177407441
[(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
(9S)-17-[(E)-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-ol
CID 142211604
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-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-ol
CID 5283660
[17-(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] hexadecanoate
CID 86159635
(8S,9S,10R,13R,14S,17R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70903416
ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 91508744
methyl (3S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 177467777
N-[3-[[17-[(E)-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]oxy]phenyl]-2-methylbutanamide
CID 22976595
[(3S,8S,9S,10R,13R,14S,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] (9Z,12Z)-octadeca-9,12-dienoate
CID 134812575
(3S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162978456
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-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] phenyl carbonate
CID 18652152

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1=O.
What is the InChIKey of 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?
The InChIKey is HVBGVUIALRKBTG-FJUFCWFFSA-N. The full InChI is InChI=1S/C30H46O4/c1-8-34-27(32)30(33)17-29(7)24-15-16-28(6)22(20(5)10-9-19(4)18(2)3)13-14-23(28)21(24)11-12-25(29)26(30)31/h9-10,12,18-24,33H,8,11,13-17H2,1-7H3/b10-9+/t19-,20+,21-,22+,23-,24-,28+,29+,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.69 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163188928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).