ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol

C38H64O4 — CID 145196465

IUPACethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol
SMILESC/C=C\C(=C/C)COC(=O)[C@@]12CCC3C(=CCC4[C@@]3(C)CCC3C(C)[C@@H](O)CC[C@@]34C)[C@@H]1CC(C)(C)CC2.CC.CO
InChIInChI=1S/C35H54O3.C2H6.CH4O/c1-8-10-24(9-2)22-38-31(37)35-18-14-27-25(28(35)21-32(4,5)19-20-35)11-12-30-33(6)17-15-29(36)23(3)26(33)13-16-34(27,30)7;2*1-2/h8-11,23,26-30,36H,12-22H2,1-7H3;1-2H3;2H,1H3/b10-8-,24-9+;;/t23?,26?,27?,28-,29-,30?,33-,34-,35+;;/m0../s1
InChIKeyFHLBBLDQKVZTEI-BCUKKLRLSA-N
MW584.93 g/mol
LogP9.07
Rot. Bonds4

About ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol

ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol (PubChem CID 145196465) has the molecular formula C38H64O4 and a molecular weight of 584.93 g/mol. Its IUPAC name is ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol.

Molecular Properties

Compound Nameethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol
PubChem CID145196465
Molecular FormulaC38H64O4
Molecular Weight584.93 g/mol
Exact Mass584.48
IUPAC Nameethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol
SMILESC/C=C\C(=C/C)COC(=O)[C@@]12CCC3C(=CCC4[C@@]3(C)CCC3C(C)[C@@H](O)CC[C@@]34C)[C@@H]1CC(C)(C)CC2.CC.CO
InChIInChI=1S/C35H54O3.C2H6.CH4O/c1-8-10-24(9-2)22-38-31(37)35-18-14-27-25(28(35)21-32(4,5)19-20-35)11-12-30-33(6)17-15-29(36)23(3)26(33)13-16-34(27,30)7;2*1-2/h8-11,23,26-30,36H,12-22H2,1-7H3;1-2H3;2H,1H3/b10-8-,24-9+;;/t23?,26?,27?,28-,29-,30?,33-,34-,35+;;/m0../s1
InChIKeyFHLBBLDQKVZTEI-BCUKKLRLSA-N
XLogP9.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol with MolForge

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Related Compounds

(9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 134437945
9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 169213670
(4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 139407039
1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone
CID 158071137
prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
CID 144908720
methyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
CID 123887380
(2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 10481676
1,2,4a,8,8,10b-hexamethyl-7-(2-methylpropyl)-2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydro-1H-chrysene
CID 144611644
10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 155378531
(4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162881977
[8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol
CID 145092703
4,10,13-trimethyl-16-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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Frequently Asked Questions

What is the IUPAC name of ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol?
The IUPAC name of ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol (CID 145196465) is ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol.
What is the SMILES notation for ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol?
The canonical SMILES for ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol is C/C=C\C(=C/C)COC(=O)[C@@]12CCC3C(=CCC4[C@@]3(C)CCC3C(C)[C@@H](O)CC[C@@]34C)[C@@H]1CC(C)(C)CC2.CC.CO.
What is the InChIKey of ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol?
The InChIKey is FHLBBLDQKVZTEI-BCUKKLRLSA-N. The full InChI is InChI=1S/C35H54O3.C2H6.CH4O/c1-8-10-24(9-2)22-38-31(37)35-18-14-27-25(28(35)21-32(4,5)19-20-35)11-12-30-33(6)17-15-29(36)23(3)26(33)13-16-34(27,30)7;2*1-2/h8-11,23,26-30,36H,12-22H2,1-7H3;1-2H3;2H,1H3/b10-8-,24-9+;;/t23?,26?,27?,28-,29-,30?,33-,34-,35+;;/m0../s1.
What are the key properties of ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol?
ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol has a molecular weight of 584.93 g/mol, XLogP of 9.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol is sourced from PubChem (CID 145196465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).