4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C46H66N4O5S — CID 137451378

About 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 137451378) has the molecular formula C46H66N4O5S and a molecular weight of 787.12 g/mol. Its IUPAC name is 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 137451378
• Molecular Formula: C46H66N4O5S
• Molecular Weight: 787.12 g/mol
• Exact Mass: 786.48
• IUPAC Name: 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CC1(C)C(C2=CCC(COc3cccc(C#N)n3)(C(=O)O)CC2)=CC[C@@]2(C)C1CC[C@]1(C)C2CC[C@@H]2[C@H]3CCC[C@]3(NCCN3CCS(=O)(=O)CC3)CC[C@]21C
• InChI: InChI=1S/C46H66N4O5S/c1-41(2)34(32-13-20-45(21-14-32,40(51)52)31-55-39-10-6-8-33(30-47)49-39)15-18-42(3)37(41)16-19-44(5)38(42)12-11-35-36-9-7-17-46(36,23-22-43(35,44)4)48-24-25-50-26-28-56(53,54)29-27-50/h6,8,10,13,15,35-38,48H,7,9,11-12,14,16-29,31H2,1-5H3,(H,51,52)/t35-,36-,37?,38?,42+,43-,44-,45?,46+/m1/s1
• InChIKey: VCCJKZHWNDIVKK-ICPBFPNLSA-N
• XLogP: 7.98
• TPSA: 132.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.12
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 137451378) is 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is CC1(C)C(C2=CCC(COc3cccc(C#N)n3)(C(=O)O)CC2)=CC[C@@]2(C)C1CC[C@]1(C)C2CC[C@@H]2[C@H]3CCC[C@]3(NCCN3CCS(=O)(=O)CC3)CC[C@]21C.

What is the InChIKey of 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is VCCJKZHWNDIVKK-ICPBFPNLSA-N. The full InChI is InChI=1S/C46H66N4O5S/c1-41(2)34(32-13-20-45(21-14-32,40(51)52)31-55-39-10-6-8-33(30-47)49-39)15-18-42(3)37(41)16-19-44(5)38(42)12-11-35-36-9-7-17-46(36,23-22-43(35,44)4)48-24-25-50-26-28-56(53,54)29-27-50/h6,8,10,13,15,35-38,48H,7,9,11-12,14,16-29,31H2,1-5H3,(H,51,52)/t35-,36-,37?,38?,42+,43-,44-,45?,46+/m1/s1.

What are the key properties of 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 787.12 g/mol, XLogP of 7.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137451378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).