cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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

C52H75ClN2O9S — CID 130199715

IUPACcis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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
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)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CC(=O)NCc2ccc(Cl)cc2OCCN2CCS(=O)(=O)CC2)CC1=O
InChIInChI=1S/C52H75ClN2O9S/c1-31(2)43-37(56)28-52(29-42(57)54-30-32-10-11-33(53)26-38(32)63-23-20-55-21-24-65(61,62)25-22-55)19-18-50(8)34(44(43)52)12-13-40-49(7)16-15-41(48(5,6)39(49)14-17-51(40,50)9)64-46(60)36-27-35(45(58)59)47(36,3)4/h10-11,26,31,34-36,39-41H,12-25,27-30H2,1-9H3,(H,54,57)(H,58,59)/t34-,35+,36-,39+,40-,41+,49+,50-,51-,52+/m1/s1
InChIKeyJMOCELHVKSBGIL-OWWPWKHQSA-N
MW939.70 g/mol
LogP9.09
Rot. Bonds12

About cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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

cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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 (PubChem CID 130199715) has the molecular formula C52H75ClN2O9S and a molecular weight of 939.70 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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
PubChem CID130199715
Molecular FormulaC52H75ClN2O9S
Molecular Weight939.70 g/mol
Exact Mass938.49
IUPAC Namecis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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
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)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CC(=O)NCc2ccc(Cl)cc2OCCN2CCS(=O)(=O)CC2)CC1=O
InChIInChI=1S/C52H75ClN2O9S/c1-31(2)43-37(56)28-52(29-42(57)54-30-32-10-11-33(53)26-38(32)63-23-20-55-21-24-65(61,62)25-22-55)19-18-50(8)34(44(43)52)12-13-40-49(7)16-15-41(48(5,6)39(49)14-17-51(40,50)9)64-46(60)36-27-35(45(58)59)47(36,3)4/h10-11,26,31,34-36,39-41H,12-25,27-30H2,1-9H3,(H,54,57)(H,58,59)/t34-,35+,36-,39+,40-,41+,49+,50-,51-,52+/m1/s1
InChIKeyJMOCELHVKSBGIL-OWWPWKHQSA-N
XLogP9.09
TPSA156.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.70
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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?
The IUPAC name of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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 130199715) is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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.
What is the SMILES notation for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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?
The canonical SMILES for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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 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)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CC(=O)NCc2ccc(Cl)cc2OCCN2CCS(=O)(=O)CC2)CC1=O.
What is the InChIKey of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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?
The InChIKey is JMOCELHVKSBGIL-OWWPWKHQSA-N. The full InChI is InChI=1S/C52H75ClN2O9S/c1-31(2)43-37(56)28-52(29-42(57)54-30-32-10-11-33(53)26-38(32)63-23-20-55-21-24-65(61,62)25-22-55)19-18-50(8)34(44(43)52)12-13-40-49(7)16-15-41(48(5,6)39(49)14-17-51(40,50)9)64-46(60)36-27-35(45(58)59)47(36,3)4/h10-11,26,31,34-36,39-41H,12-25,27-30H2,1-9H3,(H,54,57)(H,58,59)/t34-,35+,36-,39+,40-,41+,49+,50-,51-,52+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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?
cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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 has a molecular weight of 939.70 g/mol, XLogP of 9.09, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methylamino]-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 is sourced from PubChem (CID 130199715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).