propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate

C52H79N3O5S — CID 130344506

About propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate

propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 130344506) has the molecular formula C52H79N3O5S and a molecular weight of 858.29 g/mol. Its IUPAC name is propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate
• PubChem CID: 130344506
• Molecular Formula: C52H79N3O5S
• Molecular Weight: 858.29 g/mol
• Exact Mass: 857.57
• IUPAC Name: propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CCOc7ccccn7)(C(=O)OC(C)C)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C52H79N3O5S/c1-36(2)39-17-24-52(54-29-30-55-31-34-61(57,58)35-32-55)26-25-49(8)41(45(39)52)13-14-43-48(7)20-18-40(47(5,6)42(48)19-21-50(43,49)9)38-15-22-51(23-16-38,46(56)60-37(3)4)27-33-59-44-12-10-11-28-53-44/h10-12,15,18,28,37,39,41-43,45,54H,1,13-14,16-17,19-27,29-35H2,2-9H3/t39-,41+,42-,43+,45+,48-,49+,50+,51?,52-/m0/s1
• InChIKey: BGQFOVBROASTIC-LHAVVJDGSA-N
• XLogP: 10.17
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.29
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate?

The IUPAC name of propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate (CID 130344506) is propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate is C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CCOc7ccccn7)(C(=O)OC(C)C)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate?

The InChIKey is BGQFOVBROASTIC-LHAVVJDGSA-N. The full InChI is InChI=1S/C52H79N3O5S/c1-36(2)39-17-24-52(54-29-30-55-31-34-61(57,58)35-32-55)26-25-49(8)41(45(39)52)13-14-43-48(7)20-18-40(47(5,6)42(48)19-21-50(43,49)9)38-15-22-51(23-16-38,46(56)60-37(3)4)27-33-59-44-12-10-11-28-53-44/h10-12,15,18,28,37,39,41-43,45,54H,1,13-14,16-17,19-27,29-35H2,2-9H3/t39-,41+,42-,43+,45+,48-,49+,50+,51?,52-/m0/s1.

What are the key properties of propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate?

propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 858.29 g/mol, XLogP of 10.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-pyridin-2-yloxyethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 130344506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).