(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide

C31H43NO4 — CID 71498751

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
SMILESCNC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C31H43NO4/c1-26(2)22-9-10-31(7)23(29(22,5)17-21(34)24(26)35)20(33)15-18-19-16-28(4,25(36)32-8)12-11-27(19,3)13-14-30(18,31)6/h15-17,22-23,34H,9-14H2,1-8H3,(H,32,36)/t22-,23+,27+,28-,29-,30+,31+/m0/s1
InChIKeyAWJPMPPOKYXKND-RBUXWNAXSA-N
MW493.69 g/mol
LogP5.86
Rot. Bonds1

About (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide (PubChem CID 71498751) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
PubChem CID71498751
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
SMILESCNC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C31H43NO4/c1-26(2)22-9-10-31(7)23(29(22,5)17-21(34)24(26)35)20(33)15-18-19-16-28(4,25(36)32-8)12-11-27(19,3)13-14-30(18,31)6/h15-17,22-23,34H,9-14H2,1-8H3,(H,32,36)/t22-,23+,27+,28-,29-,30+,31+/m0/s1
InChIKeyAWJPMPPOKYXKND-RBUXWNAXSA-N
XLogP5.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
CID 71498750
[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate
CID 71677495
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid
CID 40815171
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate
CID 59287884
(1R,2R,4aS,6aR,6aS,6bR,8aS,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylic acid
CID 162894247
(1S,4S,9S,10S,13S,14S,16R)-7-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadec-7-en-6-one
CID 163121951
(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one
CID 162961734
methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate
CID 71130811
1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea
CID 156517276
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate
CID 10696102
(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 70531868
(2S,4aS,6aR,6aS,6bR,8aR,11Z,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 162534221

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide (CID 71498751) is (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide is CNC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide?
The InChIKey is AWJPMPPOKYXKND-RBUXWNAXSA-N. The full InChI is InChI=1S/C31H43NO4/c1-26(2)22-9-10-31(7)23(29(22,5)17-21(34)24(26)35)20(33)15-18-19-16-28(4,25(36)32-8)12-11-27(19,3)13-14-30(18,31)6/h15-17,22-23,34H,9-14H2,1-8H3,(H,32,36)/t22-,23+,27+,28-,29-,30+,31+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide has a molecular weight of 493.69 g/mol, XLogP of 5.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide is sourced from PubChem (CID 71498751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).