[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C35H57NO2 — CID 155446660

About [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 155446660) has the molecular formula C35H57NO2 and a molecular weight of 523.85 g/mol. Its IUPAC name is [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• PubChem CID: 155446660
• Molecular Formula: C35H57NO2
• Molecular Weight: 523.85 g/mol
• Exact Mass: 523.44
• IUPAC Name: [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• SMILES: C[C@H]1CC[C@]2(C)[C@H]3CCC4=C5CC(C)(C)CC[C@]5(C(=O)N5CC[C@H](O)C5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C35H57NO2/c1-23-11-14-32(6)27(31(23,4)5)12-15-34(8)28(32)10-9-25-26-21-30(2,3)16-18-35(26,19-17-33(25,34)7)29(38)36-20-13-24(37)22-36/h23-24,27-28,37H,9-22H2,1-8H3/t23-,24-,27-,28+,32-,33+,34+,35-/m0/s1
• InChIKey: VSMXWCOEXDEIGM-XLNAULIFSA-N
• XLogP: 8.16
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.85
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The IUPAC name of [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 155446660) is [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

What is the SMILES notation for [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The canonical SMILES for [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is C[C@H]1CC[C@]2(C)[C@H]3CCC4=C5CC(C)(C)CC[C@]5(C(=O)N5CC[C@H](O)C5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The InChIKey is VSMXWCOEXDEIGM-XLNAULIFSA-N. The full InChI is InChI=1S/C35H57NO2/c1-23-11-14-32(6)27(31(23,4)5)12-15-34(8)28(32)10-9-25-26-21-30(2,3)16-18-35(26,19-17-33(25,34)7)29(38)36-20-13-24(37)22-36/h23-24,27-28,37H,9-22H2,1-8H3/t23-,24-,27-,28+,32-,33+,34+,35-/m0/s1.

What are the key properties of [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 523.85 g/mol, XLogP of 8.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 155446660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).