4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid

C48H72N4O5S — CID 137451590

About 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid

4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 137451590) has the molecular formula C48H72N4O5S and a molecular weight of 817.19 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 137451590
• Molecular Formula: C48H72N4O5S
• Molecular Weight: 817.19 g/mol
• Exact Mass: 816.52
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CCC(CCOc7ncccn7)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C48H72N4O5S/c1-33(2)35-13-20-48(51-26-27-52-28-31-58(55,56)32-29-52)22-21-45(6)37(40(35)48)9-10-39-44(5)16-14-36(43(3,4)38(44)15-17-46(39,45)7)34-11-18-47(19-12-34,41(53)54)23-30-57-42-49-24-8-25-50-42/h8,11,14,24-25,35,37-40,51H,1,9-10,12-13,15-23,26-32H2,2-7H3,(H,53,54)/t35?,37-,38?,39?,40?,44+,45-,46-,47?,48+/m1/s1
• InChIKey: YQIARWXUSDEPDB-HLNRYOEWSA-N
• XLogP: 8.69
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.19
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
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 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid (CID 137451590) is 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)C1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CCC(CCOc7ncccn7)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is YQIARWXUSDEPDB-HLNRYOEWSA-N. The full InChI is InChI=1S/C48H72N4O5S/c1-33(2)35-13-20-48(51-26-27-52-28-31-58(55,56)32-29-52)22-21-45(6)37(40(35)48)9-10-39-44(5)16-14-36(43(3,4)38(44)15-17-46(39,45)7)34-11-18-47(19-12-34,41(53)54)23-30-57-42-49-24-8-25-50-42/h8,11,14,24-25,35,37-40,51H,1,9-10,12-13,15-23,26-32H2,2-7H3,(H,53,54)/t35?,37-,38?,39?,40?,44+,45-,46-,47?,48+/m1/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid?

4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 817.19 g/mol, XLogP of 8.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,11aS,13aR)-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-pyrimidin-2-yloxyethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137451590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).