[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate

C35H53NO5 — CID 90891527

About [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate

[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate (PubChem CID 90891527) has the molecular formula C35H53NO5 and a molecular weight of 567.81 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate
• PubChem CID: 90891527
• Molecular Formula: C35H53NO5
• Molecular Weight: 567.81 g/mol
• Exact Mass: 567.39
• IUPAC Name: [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate
• SMILES: C=CCO[C@]1(OC(C)=O)CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C35H53NO5/c1-10-19-40-35(41-22(2)37)18-16-32(7)26(29(35,3)4)11-12-34(9)27(32)25(38)20-23-24-21-31(6,28(36)39)14-13-30(24,5)15-17-33(23,34)8/h10,20,24,26-27H,1,11-19,21H2,2-9H3,(H2,36,39)/t24-,26?,27+,30+,31-,32-,33+,34+,35-/m0/s1
• InChIKey: XBGWCONUOZIJRF-HJYPBIFBSA-N
• XLogP: 6.91
• TPSA: 95.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.81
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate?

The IUPAC name of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate (CID 90891527) is [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate.

What is the SMILES notation for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate?

The canonical SMILES for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate is C=CCO[C@]1(OC(C)=O)CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C.

What is the InChIKey of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate?

The InChIKey is XBGWCONUOZIJRF-HJYPBIFBSA-N. The full InChI is InChI=1S/C35H53NO5/c1-10-19-40-35(41-22(2)37)18-16-32(7)26(29(35,3)4)11-12-34(9)27(32)25(38)20-23-24-21-31(6,28(36)39)14-13-30(24,5)15-17-33(23,34)8/h10,20,24,26-27H,1,11-19,21H2,2-9H3,(H2,36,39)/t24-,26?,27+,30+,31-,32-,33+,34+,35-/m0/s1.

What are the key properties of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate?

[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate has a molecular weight of 567.81 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate is sourced from PubChem (CID 90891527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).