(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile

C29H41NO3 — CID 144586862

IUPAC(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile
SMILESCC12CCCCC1C1(O)C(=O)CC3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)[C@]1(C)CC2
InChIInChI=1S/C29H41NO3/c1-24(2)19-10-12-27(5)21(26(19,4)16-18(17-30)23(24)32)15-22(31)29(33)20-9-7-8-11-25(20,3)13-14-28(27,29)6/h16,19-21,33H,7-15H2,1-6H3/t19?,20?,21?,25?,26?,27?,28-,29?/m0/s1
InChIKeyWKIKPRZTMQVMDB-ODUGSFGESA-N
MW451.65 g/mol
LogP5.78
Rot. Bonds

About (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile

(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile (PubChem CID 144586862) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile
PubChem CID144586862
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Name(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile
SMILESCC12CCCCC1C1(O)C(=O)CC3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)[C@]1(C)CC2
InChIInChI=1S/C29H41NO3/c1-24(2)19-10-12-27(5)21(26(19,4)16-18(17-30)23(24)32)15-22(31)29(33)20-9-7-8-11-25(20,3)13-14-28(27,29)6/h16,19-21,33H,7-15H2,1-6H3/t19?,20?,21?,25?,26?,27?,28-,29?/m0/s1
InChIKeyWKIKPRZTMQVMDB-ODUGSFGESA-N
XLogP5.78
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile?
The IUPAC name of (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile (CID 144586862) is (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile.
What is the SMILES notation for (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile?
The canonical SMILES for (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile is CC12CCCCC1C1(O)C(=O)CC3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)[C@]1(C)CC2.
What is the InChIKey of (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile?
The InChIKey is WKIKPRZTMQVMDB-ODUGSFGESA-N. The full InChI is InChI=1S/C29H41NO3/c1-24(2)19-10-12-27(5)21(26(19,4)16-18(17-30)23(24)32)15-22(31)29(33)20-9-7-8-11-25(20,3)13-14-28(27,29)6/h16,19-21,33H,7-15H2,1-6H3/t19?,20?,21?,25?,26?,27?,28-,29?/m0/s1.
What are the key properties of (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile?
(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile has a molecular weight of 451.65 g/mol, XLogP of 5.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile is sourced from PubChem (CID 144586862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).