4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid

C35H54N2O7 — CID 56653803

IUPAC4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid
SMILESCN(O)C(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H54N2O7/c1-30(2)24-11-14-35(7)28(33(24,5)13-12-25(30)44-27(41)10-9-26(39)40)23(38)19-21-22-20-32(4,36-29(42)37(8)43)17-15-31(22,3)16-18-34(21,35)6/h19,22,24-25,28,43H,9-18,20H2,1-8H3,(H,36,42)(H,39,40)/t22-,24-,25-,28+,31+,32-,33-,34+,35+/m0/s1
InChIKeyGDJLQKMVIJCERB-BMJPTYCDSA-N
MW614.82 g/mol
LogP6.53
Rot. Bonds5

About 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid

4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid (PubChem CID 56653803) has the molecular formula C35H54N2O7 and a molecular weight of 614.82 g/mol. Its IUPAC name is 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid
PubChem CID56653803
Molecular FormulaC35H54N2O7
Molecular Weight614.82 g/mol
Exact Mass614.39
IUPAC Name4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid
SMILESCN(O)C(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H54N2O7/c1-30(2)24-11-14-35(7)28(33(24,5)13-12-25(30)44-27(41)10-9-26(39)40)23(38)19-21-22-20-32(4,36-29(42)37(8)43)17-15-31(22,3)16-18-34(21,35)6/h19,22,24-25,28,43H,9-18,20H2,1-8H3,(H,36,42)(H,39,40)/t22-,24-,25-,28+,31+,32-,33-,34+,35+/m0/s1
InChIKeyGDJLQKMVIJCERB-BMJPTYCDSA-N
XLogP6.53
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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] carbamate
CID 56653801
(2R,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-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 146036895
disodium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-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;hydride
CID 173053660
3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea
CID 56656469
[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] hexadecanoate
CID 102276844
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)-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 24776149
4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid
CID 56655166
disodium;(2S,4aS,6aR,6aS,10S,12aS)-10-(3-carboxylatopropanoyloxy)-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 11635820
2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 86628805
[(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
CID 87104781
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(trifluoromethylsulfonylcarbamoylamino)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate
CID 56651375
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid (CID 56653803) is 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid is CN(O)C(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid?
The InChIKey is GDJLQKMVIJCERB-BMJPTYCDSA-N. The full InChI is InChI=1S/C35H54N2O7/c1-30(2)24-11-14-35(7)28(33(24,5)13-12-25(30)44-27(41)10-9-26(39)40)23(38)19-21-22-20-32(4,36-29(42)37(8)43)17-15-31(22,3)16-18-34(21,35)6/h19,22,24-25,28,43H,9-18,20H2,1-8H3,(H,36,42)(H,39,40)/t22-,24-,25-,28+,31+,32-,33-,34+,35+/m0/s1.
What are the key properties of 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid?
4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid has a molecular weight of 614.82 g/mol, XLogP of 6.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-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]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 56653803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).