(6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile

C32H49NO4 — CID 143880852

About (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile

(6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile (PubChem CID 143880852) has the molecular formula C32H49NO4 and a molecular weight of 511.75 g/mol. Its IUPAC name is (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile.

Molecular Properties

• Compound Name: (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile
• PubChem CID: 143880852
• Molecular Formula: C32H49NO4
• Molecular Weight: 511.75 g/mol
• Exact Mass: 511.37
• IUPAC Name: (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile
• SMILES: CC1(C)CCC2(C(O)CO)CC[C@]3(C)C(C(=O)CC4C5(C)CC(C#N)=C(O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C32H49NO4/c1-27(2)10-12-32(24(36)18-34)13-11-31(7)25(20(32)16-27)21(35)14-23-29(5)15-19(17-33)26(37)28(3,4)22(29)8-9-30(23,31)6/h20,22-25,34,36-37H,8-16,18H2,1-7H3/t20?,22?,23?,24?,25?,29?,30?,31-,32?/m1/s1
• InChIKey: YJYGDGZWNLXHQT-RCSSSSOWSA-N
• XLogP: 6.35
• TPSA: 101.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile?

The IUPAC name of (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile (CID 143880852) is (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile.

What is the SMILES notation for (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile?

The canonical SMILES for (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile is CC1(C)CCC2(C(O)CO)CC[C@]3(C)C(C(=O)CC4C5(C)CC(C#N)=C(O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile?

The InChIKey is YJYGDGZWNLXHQT-RCSSSSOWSA-N. The full InChI is InChI=1S/C32H49NO4/c1-27(2)10-12-32(24(36)18-34)13-11-31(7)25(20(32)16-27)21(35)14-23-29(5)15-19(17-33)26(37)28(3,4)22(29)8-9-30(23,31)6/h20,22-25,34,36-37H,8-16,18H2,1-7H3/t20?,22?,23?,24?,25?,29?,30?,31-,32?/m1/s1.

What are the key properties of (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile?

(6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile has a molecular weight of 511.75 g/mol, XLogP of 6.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6bR)-8a-(1,2-dihydroxyethyl)-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-1H-picene-2-carbonitrile is sourced from PubChem (CID 143880852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).