(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one

C35H49NO3 — CID 134138421

IUPAC(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCCC(C)C4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C35H49NO3/c1-22-9-8-18-36(21-22)30(39)32(4)13-12-31(3)14-16-34(6)27-11-10-24-23(2)29(38)26(37)19-25(24)33(27,5)15-17-35(34,7)28(31)20-32/h10-11,19,22,28,38H,8-9,12-18,20-21H2,1-7H3/t22?,28-,31-,32-,33+,34-,35+/m1/s1
InChIKeyNZQQIQWSJHGLKK-PMDBBFGESA-N
MW531.78 g/mol
LogP7.87
Rot. Bonds1

About (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one

(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 134138421) has the molecular formula C35H49NO3 and a molecular weight of 531.78 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one.

Molecular Properties

Compound Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
PubChem CID134138421
Molecular FormulaC35H49NO3
Molecular Weight531.78 g/mol
Exact Mass531.37
IUPAC Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCCC(C)C4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C35H49NO3/c1-22-9-8-18-36(21-22)30(39)32(4)13-12-31(3)14-16-34(6)27-11-10-24-23(2)29(38)26(37)19-25(24)33(27,5)15-17-35(34,7)28(31)20-32/h10-11,19,22,28,38H,8-9,12-18,20-21H2,1-7H3/t22?,28-,31-,32-,33+,34-,35+/m1/s1
InChIKeyNZQQIQWSJHGLKK-PMDBBFGESA-N
XLogP7.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 134138421) is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one.
What is the SMILES notation for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The canonical SMILES for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCCC(C)C4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The InChIKey is NZQQIQWSJHGLKK-PMDBBFGESA-N. The full InChI is InChI=1S/C35H49NO3/c1-22-9-8-18-36(21-22)30(39)32(4)13-12-31(3)14-16-34(6)27-11-10-24-23(2)29(38)26(37)19-25(24)33(27,5)15-17-35(34,7)28(31)20-32/h10-11,19,22,28,38H,8-9,12-18,20-21H2,1-7H3/t22?,28-,31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 531.78 g/mol, XLogP of 7.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(3-methylpiperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 134138421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).