1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate

C52H92N2O7SSi — CID 168784667

About 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate (PubChem CID 168784667) has the molecular formula C52H92N2O7SSi and a molecular weight of 917.47 g/mol. Its IUPAC name is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate
• PubChem CID: 168784667
• Molecular Formula: C52H92N2O7SSi
• Molecular Weight: 917.47 g/mol
• Exact Mass: 916.64
• IUPAC Name: 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NC[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)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)CC(=O)OCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C52H92N2O7SSi/c1-17-59-43(55)32-47(8,9)33-44(56)60-42-22-23-49(12)40(48(42,10)11)21-24-51(14)41(49)19-18-38-45-37(35(2)3)20-25-52(45,27-26-50(38,51)13)53-34-39(54-28-30-62(57,58)31-29-54)36(4)61-63(15,16)46(5,6)7/h36-42,45,53H,2,17-34H2,1,3-16H3/t36-,37+,38-,39-,40+,41-,42+,45-,49+,50-,51-,52+/m1/s1
• InChIKey: PLTPNQOKKLUZED-GNRWJSROSA-N
• XLogP: 10.78
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.47
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate?

The IUPAC name of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate (CID 168784667) is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate.

What is the SMILES notation for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate?

The canonical SMILES for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate is C=C(C)[C@@H]1CC[C@]2(NC[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)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)CC(=O)OCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate?

The InChIKey is PLTPNQOKKLUZED-GNRWJSROSA-N. The full InChI is InChI=1S/C52H92N2O7SSi/c1-17-59-43(55)32-47(8,9)33-44(56)60-42-22-23-49(12)40(48(42,10)11)21-24-51(14)41(49)19-18-38-45-37(35(2)3)20-25-52(45,27-26-50(38,51)13)53-34-39(54-28-30-62(57,58)31-29-54)36(4)61-63(15,16)46(5,6)7/h36-42,45,53H,2,17-34H2,1,3-16H3/t36-,37+,38-,39-,40+,41-,42+,45-,49+,50-,51-,52+/m1/s1.

What are the key properties of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate?

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate has a molecular weight of 917.47 g/mol, XLogP of 10.78, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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] 5-O-ethyl 3,3-dimethylpentanedioate is sourced from PubChem (CID 168784667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).