(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile

C37H51NO4S — CID 59194169

About (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile

(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile (PubChem CID 59194169) has the molecular formula C37H51NO4S and a molecular weight of 605.89 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile.

Molecular Properties

• Compound Name: (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile
• PubChem CID: 59194169
• Molecular Formula: C37H51NO4S
• Molecular Weight: 605.89 g/mol
• Exact Mass: 605.35
• IUPAC Name: (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile
• SMILES: CC1(C)CC[C@]2(CS(=O)(=O)c3ccccc3)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C37H51NO4S/c1-32(2)15-17-37(23-43(41,42)25-11-9-8-10-12-25)18-16-36(7)30(26(37)21-32)27(39)19-29-34(5)20-24(22-38)31(40)33(3,4)28(34)13-14-35(29,36)6/h8-12,20,26,28-31,40H,13-19,21,23H2,1-7H3/t26-,28-,29+,30-,31?,34-,35+,36+,37+/m0/s1
• InChIKey: VLTYJXOWPYBRAH-PNIOFEOFSA-N
• XLogP: 7.55
• TPSA: 95.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.89
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile?

The IUPAC name of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile (CID 59194169) is (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile.

What is the SMILES notation for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile?

The canonical SMILES for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile is CC1(C)CC[C@]2(CS(=O)(=O)c3ccccc3)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile?

The InChIKey is VLTYJXOWPYBRAH-PNIOFEOFSA-N. The full InChI is InChI=1S/C37H51NO4S/c1-32(2)15-17-37(23-43(41,42)25-11-9-8-10-12-25)18-16-36(7)30(26(37)21-32)27(39)19-29-34(5)20-24(22-38)31(40)33(3,4)28(34)13-14-35(29,36)6/h8-12,20,26,28-31,40H,13-19,21,23H2,1-7H3/t26-,28-,29+,30-,31?,34-,35+,36+,37+/m0/s1.

What are the key properties of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile?

(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile has a molecular weight of 605.89 g/mol, XLogP of 7.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(benzenesulfonylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-3H-picene-2-carbonitrile is sourced from PubChem (CID 59194169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).