cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C45H76N2O7S — CID 168784671

About cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 168784671) has the molecular formula C45H76N2O7S and a molecular weight of 789.18 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 168784671
• Molecular Formula: C45H76N2O7S
• Molecular Weight: 789.18 g/mol
• Exact Mass: 788.54
• IUPAC Name: cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: CC(C)[C@@H]1CC[C@]2(NC[C@@H]([C@H](C)O)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[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@]43C)[C@@H]12
• InChI: InChI=1S/C45H76N2O7S/c1-27(2)29-13-18-45(46-26-33(28(3)48)47-21-23-55(52,53)24-22-47)20-19-43(9)30(37(29)45)11-12-35-42(8)16-15-36(41(6,7)34(42)14-17-44(35,43)10)54-39(51)32-25-31(38(49)50)40(32,4)5/h27-37,46,48H,11-26H2,1-10H3,(H,49,50)/t28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,42-,43+,44+,45-/m0/s1
• InChIKey: DSJPPWMMTLCVGY-VHYZJOHXSA-N
• XLogP: 7.20
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.18
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 168784671) is cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)[C@@H]1CC[C@]2(NC[C@@H]([C@H](C)O)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[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@]43C)[C@@H]12.

What is the InChIKey of cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is DSJPPWMMTLCVGY-VHYZJOHXSA-N. The full InChI is InChI=1S/C45H76N2O7S/c1-27(2)29-13-18-45(46-26-33(28(3)48)47-21-23-55(52,53)24-22-47)20-19-43(9)30(37(29)45)11-12-35-42(8)16-15-36(41(6,7)34(42)14-17-44(35,43)10)54-39(51)32-25-31(38(49)50)40(32,4)5/h27-37,46,48H,11-26H2,1-10H3,(H,49,50)/t28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,42-,43+,44+,45-/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 789.18 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 168784671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).