[2-[(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]-1-ethoxyethyl] acetate

C36H57NO5 — CID 90727367

IUPAC[2-[(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]-1-ethoxyethyl] acetate
SMILESCCOC(C[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C)OC(C)=O
InChIInChI=1S/C36H57NO5/c1-10-41-28(42-22(2)38)19-23-11-13-34(7)27(31(23,3)4)12-14-36(9)29(34)26(39)20-24-25-21-33(6,30(37)40)16-15-32(25,5)17-18-35(24,36)8/h20,23,25,27-29H,10-19,21H2,1-9H3,(H2,37,40)/t23-,25-,27?,28?,29+,32+,33-,34-,35+,36+/m0/s1
InChIKeyISICGXYBIDPOMU-JXGIMSFISA-N
MW583.85 g/mol
LogP7.38
Rot. Bonds6

About [2-[(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]-1-ethoxyethyl] acetate

[2-[(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]-1-ethoxyethyl] acetate (PubChem CID 90727367) has the molecular formula C36H57NO5 and a molecular weight of 583.85 g/mol. Its IUPAC name is [2-[(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]-1-ethoxyethyl] acetate.

Molecular Properties

Compound Name[2-[(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]-1-ethoxyethyl] acetate
PubChem CID90727367
Molecular FormulaC36H57NO5
Molecular Weight583.85 g/mol
Exact Mass583.42
IUPAC Name[2-[(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]-1-ethoxyethyl] acetate
SMILESCCOC(C[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C)OC(C)=O
InChIInChI=1S/C36H57NO5/c1-10-41-28(42-22(2)38)19-23-11-13-34(7)27(31(23,3)4)12-14-36(9)29(34)26(39)20-24-25-21-33(6,30(37)40)16-15-32(25,5)17-18-35(24,36)8/h20,23,25,27-29H,10-19,21H2,1-9H3,(H2,37,40)/t23-,25-,27?,28?,29+,32+,33-,34-,35+,36+/m0/s1
InChIKeyISICGXYBIDPOMU-JXGIMSFISA-N
XLogP7.38
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.85
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(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]-1-ethoxyethyl] acetate with MolForge

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Related Compounds

[[(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
ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate
CID 142168449
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-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-carboxylic acid
CID 118653312
ethyl (2S,4aS,6aS,6bR,10S,12aS)-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 71091041
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,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104342
(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,10S,12aS,14bR)-10-amino-N-ethoxy-N-ethyl-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 87104858
(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
[(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
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-amino-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 157457823

Frequently Asked Questions

What is the IUPAC name of [2-[(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]-1-ethoxyethyl] acetate?
The IUPAC name of [2-[(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]-1-ethoxyethyl] acetate (CID 90727367) is [2-[(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]-1-ethoxyethyl] acetate.
What is the SMILES notation for [2-[(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]-1-ethoxyethyl] acetate?
The canonical SMILES for [2-[(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]-1-ethoxyethyl] acetate is CCOC(C[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C)OC(C)=O.
What is the InChIKey of [2-[(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]-1-ethoxyethyl] acetate?
The InChIKey is ISICGXYBIDPOMU-JXGIMSFISA-N. The full InChI is InChI=1S/C36H57NO5/c1-10-41-28(42-22(2)38)19-23-11-13-34(7)27(31(23,3)4)12-14-36(9)29(34)26(39)20-24-25-21-33(6,30(37)40)16-15-32(25,5)17-18-35(24,36)8/h20,23,25,27-29H,10-19,21H2,1-9H3,(H2,37,40)/t23-,25-,27?,28?,29+,32+,33-,34-,35+,36+/m0/s1.
What are the key properties of [2-[(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]-1-ethoxyethyl] acetate?
[2-[(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]-1-ethoxyethyl] acetate has a molecular weight of 583.85 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(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]-1-ethoxyethyl] acetate is sourced from PubChem (CID 90727367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).