cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C47H67ClN2O8S — CID 135280111

IUPACcis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C47H67ClN2O8S/c1-26(2)36-32(51)25-47(49-40(55)43(7,8)50-59(56,57)28-14-12-27(48)13-15-28)23-22-45(10)29(37(36)47)16-17-34-44(9)20-19-35(42(5,6)33(44)18-21-46(34,45)11)58-39(54)31-24-30(38(52)53)41(31,3)4/h12-15,26,29-31,33-35,50H,16-25H2,1-11H3,(H,49,55)(H,52,53)/t29-,30+,31-,33?,34-,35+,44+,45-,46-,47-/m1/s1
InChIKeyKKSFNRGAGZDJQF-AVLRENODSA-N
MW855.58 g/mol
LogP8.90
Rot. Bonds9

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 135280111) has the molecular formula C47H67ClN2O8S and a molecular weight of 855.58 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID135280111
Molecular FormulaC47H67ClN2O8S
Molecular Weight855.58 g/mol
Exact Mass854.43
IUPAC Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C47H67ClN2O8S/c1-26(2)36-32(51)25-47(49-40(55)43(7,8)50-59(56,57)28-14-12-27(48)13-15-28)23-22-45(10)29(37(36)47)16-17-34-44(9)20-19-35(42(5,6)33(44)18-21-46(34,45)11)58-39(54)31-24-30(38(52)53)41(31,3)4/h12-15,26,29-31,33-35,50H,16-25H2,1-11H3,(H,49,55)(H,52,53)/t29-,30+,31-,33?,34-,35+,44+,45-,46-,47-/m1/s1
InChIKeyKKSFNRGAGZDJQF-AVLRENODSA-N
XLogP8.90
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.58
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[3-[(4-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134259994
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-chlorophenyl)methylcarbamoylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129056614
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[3-(cyclohexylamino)-2,2-dimethyl-3-oxopropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134260028
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 142285496
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[[4-(morpholin-4-ylmethyl)benzoyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134258847
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[2-(4-chlorophenyl)ethylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134815008
carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate
CID 160903284
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 164762466
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-[(4-chlorobenzoyl)amino]cyclopropyl]methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 130199362
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-[(4-chlorobenzoyl)amino]-2,2-difluoroethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 130199689
cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
CID 129056636
cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 130199703

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 135280111) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is KKSFNRGAGZDJQF-AVLRENODSA-N. The full InChI is InChI=1S/C47H67ClN2O8S/c1-26(2)36-32(51)25-47(49-40(55)43(7,8)50-59(56,57)28-14-12-27(48)13-15-28)23-22-45(10)29(37(36)47)16-17-34-44(9)20-19-35(42(5,6)33(44)18-21-46(34,45)11)58-39(54)31-24-30(38(52)53)41(31,3)4/h12-15,26,29-31,33-35,50H,16-25H2,1-11H3,(H,49,55)(H,52,53)/t29-,30+,31-,33?,34-,35+,44+,45-,46-,47-/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 855.58 g/mol, XLogP of 8.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 135280111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).