cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid

C44H71FN2O6S — CID 168784815

About cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid (PubChem CID 168784815) has the molecular formula C44H71FN2O6S and a molecular weight of 775.12 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 168784815
• Molecular Formula: C44H71FN2O6S
• Molecular Weight: 775.12 g/mol
• Exact Mass: 774.50
• IUPAC Name: cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NC[C@H]([C@H](C)F)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6[C@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H71FN2O6S/c1-26(2)28-13-18-44(46-25-30(27(3)45)47-21-23-54(51,52)24-22-47)20-19-42(9)29(34(28)44)11-12-32-41(8)16-15-33(39(4,5)31(41)14-17-43(32,42)10)53-38(50)36-35(37(48)49)40(36,6)7/h27-36,46H,1,11-25H2,2-10H3,(H,48,49)/t27-,28-,29+,30+,31-,32+,33-,34+,35+,36-,41-,42+,43+,44-/m0/s1
• InChIKey: SVEUNPFWSFYKQS-KGMQUJMOSA-N
• XLogP: 7.71
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.12
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid (CID 168784815) is cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NC[C@H]([C@H](C)F)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6[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-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is SVEUNPFWSFYKQS-KGMQUJMOSA-N. The full InChI is InChI=1S/C44H71FN2O6S/c1-26(2)28-13-18-44(46-25-30(27(3)45)47-21-23-54(51,52)24-22-47)20-19-42(9)29(34(28)44)11-12-32-41(8)16-15-33(39(4,5)31(41)14-17-43(32,42)10)53-38(50)36-35(37(48)49)40(36,6)7/h27-36,46H,1,11-25H2,2-10H3,(H,48,49)/t27-,28-,29+,30+,31-,32+,33-,34+,35+,36-,41-,42+,43+,44-/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid?

cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 775.12 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 168784815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).