N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide

C30H43NO4S — CID 146610466

About N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide

N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide (PubChem CID 146610466) has the molecular formula C30H43NO4S and a molecular weight of 513.74 g/mol. Its IUPAC name is N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide
• PubChem CID: 146610466
• Molecular Formula: C30H43NO4S
• Molecular Weight: 513.74 g/mol
• Exact Mass: 513.29
• IUPAC Name: N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide
• SMILES: CC[C@@]12CC[C@@]3(C)C4=CC(=O)C(O)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(NS(C)(=O)=O)C[C@H]12
• InChI: InChI=1S/C30H43NO4S/c1-8-30-16-14-28(5)21-17-22(32)25(33)19(2)20(21)9-10-23(28)29(30,6)15-12-26(3)11-13-27(4,18-24(26)30)31-36(7,34)35/h9-10,17,24,31,33H,8,11-16,18H2,1-7H3/t24-,26-,27-,28+,29-,30+/m1/s1
• InChIKey: KTKUOBJWOYODNM-AZUGTCGHSA-N
• XLogP: 6.30
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide?

The IUPAC name of N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide (CID 146610466) is N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide?

The canonical SMILES for N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide is CC[C@@]12CC[C@@]3(C)C4=CC(=O)C(O)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(NS(C)(=O)=O)C[C@H]12.

What is the InChIKey of N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide?

The InChIKey is KTKUOBJWOYODNM-AZUGTCGHSA-N. The full InChI is InChI=1S/C30H43NO4S/c1-8-30-16-14-28(5)21-17-22(32)25(33)19(2)20(21)9-10-23(28)29(30,6)15-12-26(3)11-13-27(4,18-24(26)30)31-36(7,34)35/h9-10,17,24,31,33H,8,11-16,18H2,1-7H3/t24-,26-,27-,28+,29-,30+/m1/s1.

What are the key properties of N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide?

N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide has a molecular weight of 513.74 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide is sourced from PubChem (CID 146610466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).