trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid

C38H56O6 — CID 89202962

About trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 89202962) has the molecular formula C38H56O6 and a molecular weight of 608.86 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 89202962
• Molecular Formula: C38H56O6
• Molecular Weight: 608.86 g/mol
• Exact Mass: 608.41
• IUPAC Name: trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid
• SMILES: CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C=O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)[C@@H]1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C38H56O6/c1-33(2)28-12-15-38(7)30(36(28,5)14-13-29(33)44-32(43)24-11-9-8-10-23(24)31(41)42)27(40)20-25-26-21-34(3,22-39)16-17-35(26,4)18-19-37(25,38)6/h20,22-24,26,28-30H,8-19,21H2,1-7H3,(H,41,42)/t23-,24-,26+,28?,29+,30?,34+,35-,36+,37?,38-/m1/s1
• InChIKey: LSLIXQWRAVEYIK-SQTKCTNQSA-N
• XLogP: 7.97
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.86
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid (CID 89202962) is trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid is CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C=O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)[C@@H]1CCCC[C@H]1C(=O)O.

What is the InChIKey of trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is LSLIXQWRAVEYIK-SQTKCTNQSA-N. The full InChI is InChI=1S/C38H56O6/c1-33(2)28-12-15-38(7)30(36(28,5)14-13-29(33)44-32(43)24-11-9-8-10-23(24)31(41)42)27(40)20-25-26-21-34(3,22-39)16-17-35(26,4)18-19-37(25,38)6/h20,22-24,26,28-30H,8-19,21H2,1-7H3,(H,41,42)/t23-,24-,26+,28?,29+,30?,34+,35-,36+,37?,38-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid?

trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 608.86 g/mol, XLogP of 7.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 89202962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).