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

C46H70N2O9S — CID 142280987

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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 142280987) has the molecular formula C46H70N2O9S and a molecular weight of 827.14 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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: 142280987
• Molecular Formula: C46H70N2O9S
• Molecular Weight: 827.14 g/mol
• Exact Mass: 826.48
• IUPAC Name: cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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(C(=O)NC(C)(C)C(=O)N2CCS(=O)(=O)CC2)CC1=O
• InChI: InChI=1S/C46H70N2O9S/c1-26(2)34-30(49)25-46(38(53)47-42(7,8)39(54)48-20-22-58(55,56)23-21-48)19-18-44(10)27(35(34)46)12-13-32-43(9)16-15-33(41(5,6)31(43)14-17-45(32,44)11)57-37(52)29-24-28(36(50)51)40(29,3)4/h26-29,31-33H,12-25H2,1-11H3,(H,47,53)(H,50,51)/t27-,28+,29-,31+,32-,33+,43+,44-,45-,46-/m1/s1
• InChIKey: HQNWQVSFPFNVIC-ICBQGGKLSA-N
• XLogP: 6.78
• TPSA: 164.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.14
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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 142280987) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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(C(=O)NC(C)(C)C(=O)N2CCS(=O)(=O)CC2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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 HQNWQVSFPFNVIC-ICBQGGKLSA-N. The full InChI is InChI=1S/C46H70N2O9S/c1-26(2)34-30(49)25-46(38(53)47-42(7,8)39(54)48-20-22-58(55,56)23-21-48)19-18-44(10)27(35(34)46)12-13-32-43(9)16-15-33(41(5,6)31(43)14-17-45(32,44)11)57-37(52)29-24-28(36(50)51)40(29,3)4/h26-29,31-33H,12-25H2,1-11H3,(H,47,53)(H,50,51)/t27-,28+,29-,31+,32-,33+,43+,44-,45-,46-/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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 827.14 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl]-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 142280987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).