tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate

C34H55NO3 — CID 130413763

About tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate

tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate (PubChem CID 130413763) has the molecular formula C34H55NO3 and a molecular weight of 525.82 g/mol. Its IUPAC name is tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate
• PubChem CID: 130413763
• Molecular Formula: C34H55NO3
• Molecular Weight: 525.82 g/mol
• Exact Mass: 525.42
• IUPAC Name: tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate
• SMILES: C=C(C)C1CCC2(NC(=O)OC(C)(C)C)CC[C@]3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C34H55NO3/c1-21(2)22-13-18-34(35-28(37)38-29(3,4)5)20-19-32(9)23(27(22)34)11-12-25-31(8)16-15-26(36)30(6,7)24(31)14-17-33(25,32)10/h22-25,27H,1,11-20H2,2-10H3,(H,35,37)/t22?,23?,24?,25?,27?,31?,32-,33-,34?/m1/s1
• InChIKey: BWRYYUGGHKZDJT-AUXTXVIESA-N
• XLogP: 8.49
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.82
LogP ≤ 5	8.49
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-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate (CID 130413763) is tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate is C=C(C)C1CCC2(NC(=O)OC(C)(C)C)CC[C@]3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate?

The InChIKey is BWRYYUGGHKZDJT-AUXTXVIESA-N. The full InChI is InChI=1S/C34H55NO3/c1-21(2)22-13-18-34(35-28(37)38-29(3,4)5)20-19-32(9)23(27(22)34)11-12-25-31(8)16-15-26(36)30(6,7)24(31)14-17-33(25,32)10/h22-25,27H,1,11-20H2,2-10H3,(H,35,37)/t22?,23?,24?,25?,27?,31?,32-,33-,34?/m1/s1.

What are the key properties of tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate?

tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate has a molecular weight of 525.82 g/mol, XLogP of 8.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate is sourced from PubChem (CID 130413763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).