(4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile

C32H41N3O3 — CID 66546934

IUPAC(4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
SMILESCc1noc([C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)n1
InChIInChI=1S/C32H41N3O3/c1-18-21-8-9-30(6)24(29(21,5)15-20(17-33)26(18)37)14-23(36)25-22-16-28(3,4)10-12-32(22,13-11-31(25,30)7)27-34-19(2)35-38-27/h14-15,18,21-22,25H,8-13,16H2,1-7H3/t18-,21-,22?,25?,29-,30+,31+,32-/m0/s1
InChIKeyPMAOCKHJDOGJRO-BTYYOYBLSA-N
MW515.70 g/mol
LogP6.46
Rot. Bonds1

About (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile

(4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile (PubChem CID 66546934) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
PubChem CID66546934
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name(4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
SMILESCc1noc([C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)n1
InChIInChI=1S/C32H41N3O3/c1-18-21-8-9-30(6)24(29(21,5)15-20(17-33)26(18)37)14-23(36)25-22-16-28(3,4)10-12-32(22,13-11-31(25,30)7)27-34-19(2)35-38-27/h14-15,18,21-22,25H,8-13,16H2,1-7H3/t18-,21-,22?,25?,29-,30+,31+,32-/m0/s1
InChIKeyPMAOCKHJDOGJRO-BTYYOYBLSA-N
XLogP6.46
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?
The IUPAC name of (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile (CID 66546934) is (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile.
What is the SMILES notation for (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?
The canonical SMILES for (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile is Cc1noc([C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)n1.
What is the InChIKey of (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?
The InChIKey is PMAOCKHJDOGJRO-BTYYOYBLSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-18-21-8-9-30(6)24(29(21,5)15-20(17-33)26(18)37)14-23(36)25-22-16-28(3,4)10-12-32(22,13-11-31(25,30)7)27-34-19(2)35-38-27/h14-15,18,21-22,25H,8-13,16H2,1-7H3/t18-,21-,22?,25?,29-,30+,31+,32-/m0/s1.
What are the key properties of (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?
(4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile has a molecular weight of 515.70 g/mol, XLogP of 6.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile is sourced from PubChem (CID 66546934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).