cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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

C51H88N2O7SSi — CID 154680432

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 154680432) has the molecular formula C51H88N2O7SSi and a molecular weight of 901.42 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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: 154680432
• Molecular Formula: C51H88N2O7SSi
• Molecular Weight: 901.42 g/mol
• Exact Mass: 900.61
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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: CC1([C@@H]2CC[C@]3(NC[C@@H](CO[Si](C)(C)C(C)(C)C)N4CCS(=O)(=O)CC4)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]23)CC1
• InChI: InChI=1S/C51H88N2O7SSi/c1-44(2,3)62(12,13)59-32-33(53-26-28-61(57,58)29-27-53)31-52-51-21-16-34(47(8)22-23-47)41(51)35-14-15-39-48(9)19-18-40(60-43(56)37-30-36(42(54)55)45(37,4)5)46(6,7)38(48)17-20-50(39,11)49(35,10)24-25-51/h33-41,52H,14-32H2,1-13H3,(H,54,55)/t33-,34+,35+,36-,37+,38-,39+,40-,41+,48-,49+,50+,51-/m0/s1
• InChIKey: SGHXJPISQHIOIB-ABYPBRIQSA-N
• XLogP: 9.99
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.42
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 154680432) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 CC1([C@@H]2CC[C@]3(NC[C@@H](CO[Si](C)(C)C(C)(C)C)N4CCS(=O)(=O)CC4)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]23)CC1.

What is the InChIKey of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 SGHXJPISQHIOIB-ABYPBRIQSA-N. The full InChI is InChI=1S/C51H88N2O7SSi/c1-44(2,3)62(12,13)59-32-33(53-26-28-61(57,58)29-27-53)31-52-51-21-16-34(47(8)22-23-47)41(51)35-14-15-39-48(9)19-18-40(60-43(56)37-30-36(42(54)55)45(37,4)5)46(6,7)38(48)17-20-50(39,11)49(35,10)24-25-51/h33-41,52H,14-32H2,1-13H3,(H,54,55)/t33-,34+,35+,36-,37+,38-,39+,40-,41+,48-,49+,50+,51-/m0/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 901.42 g/mol, XLogP of 9.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 154680432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).