(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide

C36H51NO4 — CID 91186081

IUPAC(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@]1(O)Oc1ccccc1
InChIInChI=1S/C36H51NO4/c1-30(2)27-13-14-35(7)28(33(27,5)18-20-36(30,40)41-23-11-9-8-10-12-23)26(38)21-24-25-22-32(4,29(37)39)16-15-31(25,3)17-19-34(24,35)6/h8-12,21,25,27-28,40H,13-20,22H2,1-7H3,(H2,37,39)/t25-,27?,28+,31+,32-,33-,34+,35+,36-/m0/s1
InChIKeyXQJWPRWTTSLWBU-GCVYBTBLSA-N
MW561.81 g/mol
LogP7.22
Rot. Bonds3

About (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide (PubChem CID 91186081) has the molecular formula C36H51NO4 and a molecular weight of 561.81 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
PubChem CID91186081
Molecular FormulaC36H51NO4
Molecular Weight561.81 g/mol
Exact Mass561.38
IUPAC Name(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@]1(O)Oc1ccccc1
InChIInChI=1S/C36H51NO4/c1-30(2)27-13-14-35(7)28(33(27,5)18-20-36(30,40)41-23-11-9-8-10-12-23)26(38)21-24-25-22-32(4,29(37)39)16-15-31(25,3)17-19-34(24,35)6/h8-12,21,25,27-28,40H,13-20,22H2,1-7H3,(H2,37,39)/t25-,27?,28+,31+,32-,33-,34+,35+,36-/m0/s1
InChIKeyXQJWPRWTTSLWBU-GCVYBTBLSA-N
XLogP7.22
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 90807175
2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 77186269
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 139485006
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 139485016
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 18635106
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 18651909
[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-3-prop-2-enoxy-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicen-3-yl] acetate
CID 90891527
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-10-(2-hydroxyethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 22861210
[[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate
CID 91131217
[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate
CID 90782369
benzyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 57182521
(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid
CID 175952393

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide (CID 91186081) is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide is CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@]1(O)Oc1ccccc1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The InChIKey is XQJWPRWTTSLWBU-GCVYBTBLSA-N. The full InChI is InChI=1S/C36H51NO4/c1-30(2)27-13-14-35(7)28(33(27,5)18-20-36(30,40)41-23-11-9-8-10-12-23)26(38)21-24-25-22-32(4,29(37)39)16-15-31(25,3)17-19-34(24,35)6/h8-12,21,25,27-28,40H,13-20,22H2,1-7H3,(H2,37,39)/t25-,27?,28+,31+,32-,33-,34+,35+,36-/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide has a molecular weight of 561.81 g/mol, XLogP of 7.22, 3 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,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide is sourced from PubChem (CID 91186081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).