methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate

C51H76N4O5S — CID 130344495

About methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate (PubChem CID 130344495) has the molecular formula C51H76N4O5S and a molecular weight of 857.26 g/mol. Its IUPAC name is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate
• PubChem CID: 130344495
• Molecular Formula: C51H76N4O5S
• Molecular Weight: 857.26 g/mol
• Exact Mass: 856.55
• IUPAC Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate
• SMILES: COC(=O)C1(COc2cccc(C#N)n2)CC=C(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)(C)C)CC[C@]6(NCCN6CCS(=O)(=O)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)CC1
• InChI: InChI=1S/C51H76N4O5S/c1-45(2,3)38-18-24-51(53-27-28-55-29-31-61(57,58)32-30-55)26-25-48(7)39(43(38)51)13-14-41-47(6)20-17-37(46(4,5)40(47)19-21-49(41,48)8)35-15-22-50(23-16-35,44(56)59-9)34-60-42-12-10-11-36(33-52)54-42/h10-12,15,17,38-41,43,53H,13-14,16,18-32,34H2,1-9H3/t38-,39-,40+,41-,43-,47+,48-,49-,50?,51+/m1/s1
• InChIKey: RFCUYJBASYVQHD-HEPRELNDSA-N
• XLogP: 9.34
• TPSA: 121.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.26
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate?

The IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate (CID 130344495) is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate.

What is the SMILES notation for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate?

The canonical SMILES for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate is COC(=O)C1(COc2cccc(C#N)n2)CC=C(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)(C)C)CC[C@]6(NCCN6CCS(=O)(=O)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)CC1.

What is the InChIKey of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate?

The InChIKey is RFCUYJBASYVQHD-HEPRELNDSA-N. The full InChI is InChI=1S/C51H76N4O5S/c1-45(2,3)38-18-24-51(53-27-28-55-29-31-61(57,58)32-30-55)26-25-48(7)39(43(38)51)13-14-41-47(6)20-17-37(46(4,5)40(47)19-21-49(41,48)8)35-15-22-50(23-16-35,44(56)59-9)34-60-42-12-10-11-36(33-52)54-42/h10-12,15,17,38-41,43,53H,13-14,16,18-32,34H2,1-9H3/t38-,39-,40+,41-,43-,47+,48-,49-,50?,51+/m1/s1.

What are the key properties of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate?

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate has a molecular weight of 857.26 g/mol, XLogP of 9.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-tert-butyl-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-carboxylate is sourced from PubChem (CID 130344495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).