tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate

C35H57NO3 — CID 171454251

About tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate

tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate (PubChem CID 171454251) has the molecular formula C35H57NO3 and a molecular weight of 539.85 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate
• PubChem CID: 171454251
• Molecular Formula: C35H57NO3
• Molecular Weight: 539.85 g/mol
• Exact Mass: 539.43
• IUPAC Name: tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(CNC(=O)OC(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C35H57NO3/c1-22-13-18-35(21-36-29(38)39-30(3,4)5)20-19-33(9)24(28(35)23(22)2)11-12-26-32(8)16-15-27(37)31(6,7)25(32)14-17-34(26,33)10/h11,22-23,25-26,28H,12-21H2,1-10H3,(H,36,38)/t22-,23+,25+,26-,28+,32+,33-,34-,35-/m1/s1
• InChIKey: ZFQRFJKJZYJHAE-OQPRZYPMSA-N
• XLogP: 8.74
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.85
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate (CID 171454251) is tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate is C[C@H]1[C@H](C)CC[C@]2(CNC(=O)OC(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate?

The InChIKey is ZFQRFJKJZYJHAE-OQPRZYPMSA-N. The full InChI is InChI=1S/C35H57NO3/c1-22-13-18-35(21-36-29(38)39-30(3,4)5)20-19-33(9)24(28(35)23(22)2)11-12-26-32(8)16-15-27(37)31(6,7)25(32)14-17-34(26,33)10/h11,22-23,25-26,28H,12-21H2,1-10H3,(H,36,38)/t22-,23+,25+,26-,28+,32+,33-,34-,35-/m1/s1.

What are the key properties of tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate?

tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate has a molecular weight of 539.85 g/mol, XLogP of 8.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate is sourced from PubChem (CID 171454251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).