[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate

C37H53NO5 — CID 91597789

IUPAC[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NC#COC5CC5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C37H53NO5/c1-23(39)43-29-12-13-35(6)28(32(29,2)3)11-14-37(8)30(35)27(40)21-25-26-22-34(5,31(41)38-19-20-42-24-9-10-24)16-15-33(26,4)17-18-36(25,37)7/h21,24,26,28-30H,9-18,22H2,1-8H3,(H,38,41)/t26-,28?,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyPQAPUVIVMVNKTQ-PIUMAOHESA-N
MW591.83 g/mol
LogP7.11
Rot. Bonds3

About [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate

[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate (PubChem CID 91597789) has the molecular formula C37H53NO5 and a molecular weight of 591.83 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate.

Molecular Properties

Compound Name[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate
PubChem CID91597789
Molecular FormulaC37H53NO5
Molecular Weight591.83 g/mol
Exact Mass591.39
IUPAC Name[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NC#COC5CC5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C37H53NO5/c1-23(39)43-29-12-13-35(6)28(32(29,2)3)11-14-37(8)30(35)27(40)21-25-26-22-34(5,31(41)38-19-20-42-24-9-10-24)16-15-33(26,4)17-18-36(25,37)7/h21,24,26,28-30H,9-18,22H2,1-8H3,(H,38,41)/t26-,28?,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyPQAPUVIVMVNKTQ-PIUMAOHESA-N
XLogP7.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.83
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate with MolForge

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Related Compounds

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CID 45024399
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-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 40884570
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbonochloridoyl-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] acetate
CID 14822358
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 94855502
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bS)-11-[(2-hydroxyphenyl)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] acetate
CID 94855483
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bS)-11-(benzylcarbamoyl)-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] acetate
CID 94855516
[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-(benzylcarbamoyl)-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] acetate
CID 129449318
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-(benzylcarbamoyl)-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] acetate
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[(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-[(2-hydroxyphenyl)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] acetate
CID 129449300
[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-[hydroxy(methyl)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] acetate
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[2-[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]-2-oxoethyl] acetate
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[(3R,4aS,6aR,6bR,8aR,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate?
The IUPAC name of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate (CID 91597789) is [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate.
What is the SMILES notation for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate?
The canonical SMILES for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NC#COC5CC5)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate?
The InChIKey is PQAPUVIVMVNKTQ-PIUMAOHESA-N. The full InChI is InChI=1S/C37H53NO5/c1-23(39)43-29-12-13-35(6)28(32(29,2)3)11-14-37(8)30(35)27(40)21-25-26-22-34(5,31(41)38-19-20-42-24-9-10-24)16-15-33(26,4)17-18-36(25,37)7/h21,24,26,28-30H,9-18,22H2,1-8H3,(H,38,41)/t26-,28?,29-,30+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate?
[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate has a molecular weight of 591.83 g/mol, XLogP of 7.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-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] acetate is sourced from PubChem (CID 91597789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).