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

C51H74N2O8S — CID 130199894

About cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 130199894) has the molecular formula C51H74N2O8S and a molecular weight of 875.23 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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: 130199894
• Molecular Formula: C51H74N2O8S
• Molecular Weight: 875.23 g/mol
• Exact Mass: 874.52
• IUPAC Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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
• SMILES: 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(CN3CCS(=O)(=O)CC3)cc2)CC1=O
• InChI: InChI=1S/C51H74N2O8S/c1-31(2)42-37(54)27-51(28-41(55)52-29-32-10-12-33(13-11-32)30-53-22-24-62(59,60)25-23-53)21-20-49(8)34(43(42)51)14-15-39-48(7)18-17-40(47(5,6)38(48)16-19-50(39,49)9)61-45(58)36-26-35(44(56)57)46(36,3)4/h10-13,31,34-36,38-40H,14-30H2,1-9H3,(H,52,55)(H,56,57)/t34-,35+,36-,38+,39-,40+,48+,49-,50-,51+/m1/s1
• InChIKey: RBDFLPOUBFZECY-FZVQRYOFSA-N
• XLogP: 8.56
• TPSA: 147.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.23
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 130199894) is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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(CN3CCS(=O)(=O)CC3)cc2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 RBDFLPOUBFZECY-FZVQRYOFSA-N. The full InChI is InChI=1S/C51H74N2O8S/c1-31(2)42-37(54)27-51(28-41(55)52-29-32-10-12-33(13-11-32)30-53-22-24-62(59,60)25-23-53)21-20-49(8)34(43(42)51)14-15-39-48(7)18-17-40(47(5,6)38(48)16-19-50(39,49)9)61-45(58)36-26-35(44(56)57)46(36,3)4/h10-13,31,34-36,38-40H,14-30H2,1-9H3,(H,52,55)(H,56,57)/t34-,35+,36-,38+,39-,40+,48+,49-,50-,51+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 875.23 g/mol, XLogP of 8.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 130199894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).