[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-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]-hydroxymethyl] acetate

C33H51NO5 — CID 90782369

About [[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-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]-hydroxymethyl] acetate

[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-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]-hydroxymethyl] acetate (PubChem CID 90782369) has the molecular formula C33H51NO5 and a molecular weight of 541.77 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-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] 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-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate
• PubChem CID: 90782369
• Molecular Formula: C33H51NO5
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.38
• IUPAC Name: [[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-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]-hydroxymethyl] acetate
• SMILES: CC(=O)OC(O)[C@H]1CC[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/C33H51NO5/c1-19(35)39-26(37)20-9-11-31(6)24(28(20,2)3)10-12-33(8)25(31)23(36)17-21-22-18-30(5,27(34)38)14-13-29(22,4)15-16-32(21,33)7/h17,20,22,24-26,37H,9-16,18H2,1-8H3,(H2,34,38)/t20-,22+,24?,25-,26?,29-,30+,31+,32-,33-/m1/s1
• InChIKey: KDINVXRDBWUVLZ-WYBKUYOESA-N
• XLogP: 5.95
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.77
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] 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-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate (CID 90782369) is [[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-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]-hydroxymethyl] 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-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] 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-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate is CC(=O)OC(O)[C@H]1CC[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-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate?

The InChIKey is KDINVXRDBWUVLZ-WYBKUYOESA-N. The full InChI is InChI=1S/C33H51NO5/c1-19(35)39-26(37)20-9-11-31(6)24(28(20,2)3)10-12-33(8)25(31)23(36)17-21-22-18-30(5,27(34)38)14-13-29(22,4)15-16-32(21,33)7/h17,20,22,24-26,37H,9-16,18H2,1-8H3,(H2,34,38)/t20-,22+,24?,25-,26?,29-,30+,31+,32-,33-/m1/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-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate?

[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-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]-hydroxymethyl] acetate has a molecular weight of 541.77 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 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-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate is sourced from PubChem (CID 90782369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).