[(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

C32H50O3 — CID 162931017

About [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

[(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 162931017) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• PubChem CID: 162931017
• Molecular Formula: C32H50O3
• Molecular Weight: 482.75 g/mol
• Exact Mass: 482.38
• IUPAC Name: [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C=O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C32H50O3/c1-20-11-16-32(19-33)18-17-30(7)23(27(32)21(20)2)9-10-25-29(6)14-13-26(35-22(3)34)28(4,5)24(29)12-15-31(25,30)8/h9,19-21,24-27H,10-18H2,1-8H3/t20-,21+,24-,25-,26+,27+,29+,30-,31-,32-/m1/s1
• InChIKey: RVSZZPCRCJYAEU-CXLGLOBLSA-N
• XLogP: 7.77
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.75
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The IUPAC name of [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 162931017) is [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

What is the SMILES notation for [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The canonical SMILES for [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C=O)CC[C@]23C)C1(C)C.

What is the InChIKey of [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The InChIKey is RVSZZPCRCJYAEU-CXLGLOBLSA-N. The full InChI is InChI=1S/C32H50O3/c1-20-11-16-32(19-33)18-17-30(7)23(27(32)21(20)2)9-10-25-29(6)14-13-26(35-22(3)34)28(4,5)24(29)12-15-31(25,30)8/h9,19-21,24-27H,10-18H2,1-8H3/t20-,21+,24-,25-,26+,27+,29+,30-,31-,32-/m1/s1.

What are the key properties of [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

[(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 482.75 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 162931017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).