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

C33H45NO3 — CID 25197277

IUPAC(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-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)N4CCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H45NO3/c1-21-22-9-10-25-31(4,23(22)19-24(35)27(21)36)14-16-33(6)26-20-30(3,28(37)34-17-7-8-18-34)12-11-29(26,2)13-15-32(25,33)5/h9-10,19,26,36H,7-8,11-18,20H2,1-6H3/t26-,29-,30-,31+,32-,33+/m1/s1
InChIKeyWWKHRRYBBUOLCO-CDKFMWKUSA-N
MW503.73 g/mol
LogP7.24
Rot. Bonds1

About (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-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-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 25197277) has the molecular formula C33H45NO3 and a molecular weight of 503.73 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-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-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
PubChem CID25197277
Molecular FormulaC33H45NO3
Molecular Weight503.73 g/mol
Exact Mass503.34
IUPAC Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-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)N4CCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H45NO3/c1-21-22-9-10-25-31(4,23(22)19-24(35)27(21)36)14-16-33(6)26-20-30(3,28(37)34-17-7-8-18-34)12-11-29(26,2)13-15-32(25,33)5/h9-10,19,26,36H,7-8,11-18,20H2,1-6H3/t26-,29-,30-,31+,32-,33+/m1/s1
InChIKeyWWKHRRYBBUOLCO-CDKFMWKUSA-N
XLogP7.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 57.24
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-(pyrrolidine-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-(pyrrolidine-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-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 25197277) is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-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-(pyrrolidine-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-(pyrrolidine-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)N4CCCC4)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-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The InChIKey is WWKHRRYBBUOLCO-CDKFMWKUSA-N. The full InChI is InChI=1S/C33H45NO3/c1-21-22-9-10-25-31(4,23(22)19-24(35)27(21)36)14-16-33(6)26-20-30(3,28(37)34-17-7-8-18-34)12-11-29(26,2)13-15-32(25,33)5/h9-10,19,26,36H,7-8,11-18,20H2,1-6H3/t26-,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-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-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 503.73 g/mol, XLogP of 7.24, 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-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 25197277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).