[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate

C38H60N2O6 — CID 155445383

IUPAC[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4C(CC[C@H]5CC[C@](C)(C(=O)NCCCNC(=O)OC(C)(C)C)C[C@@H]45)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C38H60N2O6/c1-23(41)45-30-15-18-38(9)29(35(30,5)6)14-17-37(8)27-12-11-24-13-16-36(7,22-26(24)25(27)21-28(42)31(37)38)32(43)39-19-10-20-40-33(44)46-34(2,3)4/h21,24,26-27,29-31H,10-20,22H2,1-9H3,(H,39,43)(H,40,44)/t24-,26+,27?,29-,30-,31-,36-,37-,38-/m0/s1
InChIKeyINLUMCKFTNVIDF-BZQPCGIMSA-N
MW640.91 g/mol
LogP7.15
Rot. Bonds6

About [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate

[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 155445383) has the molecular formula C38H60N2O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate
PubChem CID155445383
Molecular FormulaC38H60N2O6
Molecular Weight640.91 g/mol
Exact Mass640.45
IUPAC Name[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4C(CC[C@H]5CC[C@](C)(C(=O)NCCCNC(=O)OC(C)(C)C)C[C@@H]45)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C38H60N2O6/c1-23(41)45-30-15-18-38(9)29(35(30,5)6)14-17-37(8)27-12-11-24-13-16-36(7,22-26(24)25(27)21-28(42)31(37)38)32(43)39-19-10-20-40-33(44)46-34(2,3)4/h21,24,26-27,29-31H,10-20,22H2,1-9H3,(H,39,43)(H,40,44)/t24-,26+,27?,29-,30-,31-,36-,37-,38-/m0/s1
InChIKeyINLUMCKFTNVIDF-BZQPCGIMSA-N
XLogP7.15
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate with MolForge

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Related Compounds

[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,8a,11,14b-hexamethyl-11-(methylsulfanylcarbamoyl)-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 163867346
methyl 3-[9-[[(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-picene-2-carbonyl]amino]nonanoylamino]propanoate
CID 15427780
potassium 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-picene-2-carbonyl]amino]ethanesulfonate
CID 71677478
[(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
CID 94855514
methyl (2S)-2-[[(2S,4aS,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-picene-2-carbonyl]amino]-4-methylpentanoate
CID 52953128
[(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 87104425
[(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,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
CID 162895943
(2S,4aS,6aS,6bR,10S,12aS)-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 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
[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
CID 71677526

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate?
The IUPAC name of [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 155445383) is [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate?
The canonical SMILES for [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4C(CC[C@H]5CC[C@](C)(C(=O)NCCCNC(=O)OC(C)(C)C)C[C@@H]45)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate?
The InChIKey is INLUMCKFTNVIDF-BZQPCGIMSA-N. The full InChI is InChI=1S/C38H60N2O6/c1-23(41)45-30-15-18-38(9)29(35(30,5)6)14-17-37(8)27-12-11-24-13-16-36(7,22-26(24)25(27)21-28(42)31(37)38)32(43)39-19-10-20-40-33(44)46-34(2,3)4/h21,24,26-27,29-31H,10-20,22H2,1-9H3,(H,39,43)(H,40,44)/t24-,26+,27?,29-,30-,31-,36-,37-,38-/m0/s1.
What are the key properties of [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate?
[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 640.91 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 155445383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).