propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate

C57H83N3O9S — CID 153354599

About propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate

propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate (PubChem CID 153354599) has the molecular formula C57H83N3O9S and a molecular weight of 986.37 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 153354599
• Molecular Formula: C57H83N3O9S
• Molecular Weight: 986.37 g/mol
• Exact Mass: 985.59
• IUPAC Name: propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](COc7ncccc7C#N)(C(=O)OCOC(=O)OC(C)C)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C57H83N3O9S/c1-37(2)42-19-28-57(60-33-31-56(63)26-17-41(18-27-56)70(10,64)65)30-29-53(8)44(47(42)57)13-14-46-52(7)22-20-43(51(5,6)45(52)21-23-54(46,53)9)39-15-24-55(25-16-39,35-66-48-40(34-58)12-11-32-59-48)49(61)67-36-68-50(62)69-38(3)4/h11-12,15,20,32,38,41-42,44-47,60,63H,1,13-14,16-19,21-31,33,35-36H2,2-10H3/t41?,42-,44+,45-,46+,47+,52-,53+,54+,55+,56?,57-/m0/s1
• InChIKey: WOOZFYAWMNIHEQ-SEGFBLMJSA-N
• XLogP: 11.14
• TPSA: 174.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.37
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate (CID 153354599) is propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate is C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](COc7ncccc7C#N)(C(=O)OCOC(=O)OC(C)C)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is WOOZFYAWMNIHEQ-SEGFBLMJSA-N. The full InChI is InChI=1S/C57H83N3O9S/c1-37(2)42-19-28-57(60-33-31-56(63)26-17-41(18-27-56)70(10,64)65)30-29-53(8)44(47(42)57)13-14-46-52(7)22-20-43(51(5,6)45(52)21-23-54(46,53)9)39-15-24-55(25-16-39,35-66-48-40(34-58)12-11-32-59-48)49(61)67-36-68-50(62)69-38(3)4/h11-12,15,20,32,38,41-42,44-47,60,63H,1,13-14,16-19,21-31,33,35-36H2,2-10H3/t41?,42-,44+,45-,46+,47+,52-,53+,54+,55+,56?,57-/m0/s1.

What are the key properties of propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate?

propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 986.37 g/mol, XLogP of 11.14, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yloxycarbonyloxymethyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)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-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 153354599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).