4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid

C49H71N3O5S — CID 130344509

About 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid

4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 130344509) has the molecular formula C49H71N3O5S and a molecular weight of 814.19 g/mol. Its IUPAC name is 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 130344509
• Molecular Formula: C49H71N3O5S
• Molecular Weight: 814.19 g/mol
• Exact Mass: 813.51
• IUPAC Name: 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C[C@@]12CC[C@@]3(NCCN4CCS(=O)(=O)CC4)CCC(C(=C)C)C3[C@H]1CCC1[C@@]3(C)CC=C(C4=CCC(COc5ccccn5)(C(=O)O)CC4)C(C)(C)C3CC[C@]12C
• InChI: InChI=1S/C49H71N3O5S/c1-8-48-24-25-49(51-27-28-52-29-31-58(55,56)32-30-52)23-16-36(34(2)3)42(49)38(48)12-13-40-45(6)19-17-37(44(4,5)39(45)18-20-46(40,48)7)35-14-21-47(22-15-35,43(53)54)33-57-41-11-9-10-26-50-41/h8-11,14,17,26,36,38-40,42,51H,1-2,12-13,15-16,18-25,27-33H2,3-7H3,(H,53,54)/t36?,38-,39?,40?,42?,45+,46-,47?,48-,49+/m1/s1
• InChIKey: RQQBOGCYOZFVCS-MHMNRJDHSA-N
• XLogP: 9.07
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.19
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid (CID 130344509) is 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid is C=C[C@@]12CC[C@@]3(NCCN4CCS(=O)(=O)CC4)CCC(C(=C)C)C3[C@H]1CCC1[C@@]3(C)CC=C(C4=CCC(COc5ccccn5)(C(=O)O)CC4)C(C)(C)C3CC[C@]12C.

What is the InChIKey of 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is RQQBOGCYOZFVCS-MHMNRJDHSA-N. The full InChI is InChI=1S/C49H71N3O5S/c1-8-48-24-25-49(51-27-28-52-29-31-58(55,56)32-30-52)23-16-36(34(2)3)42(49)38(48)12-13-40-45(6)19-17-37(44(4,5)39(45)18-20-46(40,48)7)35-14-21-47(22-15-35,43(53)54)33-57-41-11-9-10-26-50-41/h8-11,14,17,26,36,38-40,42,51H,1-2,12-13,15-16,18-25,27-33H2,3-7H3,(H,53,54)/t36?,38-,39?,40?,42?,45+,46-,47?,48-,49+/m1/s1.

What are the key properties of 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 814.19 g/mol, XLogP of 9.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aS,5bR,11aS,13aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 130344509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).