ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate

C45H74N2O4S — CID 144689254

About ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate

ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate (PubChem CID 144689254) has the molecular formula C45H74N2O4S and a molecular weight of 739.16 g/mol. Its IUPAC name is ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate
• PubChem CID: 144689254
• Molecular Formula: C45H74N2O4S
• Molecular Weight: 739.16 g/mol
• Exact Mass: 738.54
• IUPAC Name: ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC=C(CC6CCCC(C(=O)OCC)C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H74N2O4S/c1-9-51-40(48)33-12-10-11-32(29-33)30-34-15-18-42(6)37(41(34,4)5)17-19-44(8)38(42)14-13-36-39-35(31(2)3)16-20-45(39,22-21-43(36,44)7)46-23-24-47-25-27-52(49,50)28-26-47/h15,32-33,35-39,46H,2,9-14,16-30H2,1,3-8H3/t32?,33?,35-,36?,37-,38+,39+,42-,43+,44+,45-/m0/s1
• InChIKey: NZBGMVFZDHPVBH-JTIGMIAJSA-N
• XLogP: 9.01
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.16
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate (CID 144689254) is ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate is C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC=C(CC6CCCC(C(=O)OCC)C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate?

The InChIKey is NZBGMVFZDHPVBH-JTIGMIAJSA-N. The full InChI is InChI=1S/C45H74N2O4S/c1-9-51-40(48)33-12-10-11-32(29-33)30-34-15-18-42(6)37(41(34,4)5)17-19-44(8)38(42)14-13-36-39-35(31(2)3)16-20-45(39,22-21-43(36,44)7)46-23-24-47-25-27-52(49,50)28-26-47/h15,32-33,35-39,46H,2,9-14,16-30H2,1,3-8H3/t32?,33?,35-,36?,37-,38+,39+,42-,43+,44+,45-/m0/s1.

What are the key properties of ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate?

ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate has a molecular weight of 739.16 g/mol, XLogP of 9.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,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]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 144689254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).