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

C34H47NO3 — CID 118404328

IUPAC(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(piperidine-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)N4CCCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C34H47NO3/c1-22-23-10-11-26-32(4,24(23)20-25(36)28(22)37)15-17-34(6)27-21-31(3,29(38)35-18-8-7-9-19-35)13-12-30(27,2)14-16-33(26,34)5/h10-11,20,27,37H,7-9,12-19,21H2,1-6H3/t27-,30-,31-,32+,33-,34+/m1/s1
InChIKeyIEIMZALIULJGOP-SAQIBKBSSA-N
MW517.75 g/mol
LogP7.63
Rot. Bonds1

About (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(piperidine-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-(piperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 118404328) has the molecular formula C34H47NO3 and a molecular weight of 517.75 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(piperidine-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-(piperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
PubChem CID118404328
Molecular FormulaC34H47NO3
Molecular Weight517.75 g/mol
Exact Mass517.36
IUPAC Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(piperidine-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)N4CCCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C34H47NO3/c1-22-23-10-11-26-32(4,24(23)20-25(36)28(22)37)15-17-34(6)27-21-31(3,29(38)35-18-8-7-9-19-35)13-12-30(27,2)14-16-33(26,34)5/h10-11,20,27,37H,7-9,12-19,21H2,1-6H3/t27-,30-,31-,32+,33-,34+/m1/s1
InChIKeyIEIMZALIULJGOP-SAQIBKBSSA-N
XLogP7.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 57.63
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-(piperidine-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-(piperidine-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-(piperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 118404328) is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(piperidine-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-(piperidine-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-(piperidine-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)N4CCCCC4)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-(piperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The InChIKey is IEIMZALIULJGOP-SAQIBKBSSA-N. The full InChI is InChI=1S/C34H47NO3/c1-22-23-10-11-26-32(4,24(23)20-25(36)28(22)37)15-17-34(6)27-21-31(3,29(38)35-18-8-7-9-19-35)13-12-30(27,2)14-16-33(26,34)5/h10-11,20,27,37H,7-9,12-19,21H2,1-6H3/t27-,30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(piperidine-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-(piperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 517.75 g/mol, XLogP of 7.63, 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-(piperidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 118404328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).