4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid

C46H79N2O10PS — CID 168784636

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 168784636) has the molecular formula C46H79N2O10PS and a molecular weight of 883.18 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 168784636
• Molecular Formula: C46H79N2O10PS
• Molecular Weight: 883.18 g/mol
• Exact Mass: 882.52
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NC[C@H]([C@@H](C)OCP(=O)(OC)OC)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H79N2O10PS/c1-30(2)32-15-20-46(47-28-34(48-23-25-60(53,54)26-24-48)31(3)57-29-59(52,55-11)56-12)22-21-44(9)33(39(32)46)13-14-36-43(8)18-17-37(58-38(49)27-41(4,5)40(50)51)42(6,7)35(43)16-19-45(36,44)10/h31-37,39,47H,1,13-29H2,2-12H3,(H,50,51)/t31-,32+,33-,34-,35+,36-,37+,39-,43+,44-,45-,46+/m1/s1
• InChIKey: ODKJWKHAWFHIKU-HVNWLIFNSA-N
• XLogP: 8.35
• TPSA: 157.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.18
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 168784636) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)[C@@H]1CC[C@]2(NC[C@H]([C@@H](C)OCP(=O)(OC)OC)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is ODKJWKHAWFHIKU-HVNWLIFNSA-N. The full InChI is InChI=1S/C46H79N2O10PS/c1-30(2)32-15-20-46(47-28-34(48-23-25-60(53,54)26-24-48)31(3)57-29-59(52,55-11)56-12)22-21-44(9)33(39(32)46)13-14-36-43(8)18-17-37(58-38(49)27-41(4,5)40(50)51)42(6,7)35(43)16-19-45(36,44)10/h31-37,39,47H,1,13-29H2,2-12H3,(H,50,51)/t31-,32+,33-,34-,35+,36-,37+,39-,43+,44-,45-,46+/m1/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 883.18 g/mol, XLogP of 8.35, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-(dimethoxyphosphorylmethoxy)-2-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]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]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 168784636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).