1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate

C54H82N2O7 — CID 67774931

About 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate

1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate (PubChem CID 67774931) has the molecular formula C54H82N2O7 and a molecular weight of 871.26 g/mol. Its IUPAC name is 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate
• PubChem CID: 67774931
• Molecular Formula: C54H82N2O7
• Molecular Weight: 871.26 g/mol
• Exact Mass: 870.61
• IUPAC Name: 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)CCOC(=O)CCC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C54H82N2O7/c1-35(2)38-23-28-54(47(60)55-31-32-56(14)33-34-61-43(57)21-22-44(58)62-48(3,4)5)30-29-52(12)40(45(38)54)19-20-42-51(11)26-24-39(50(9,10)41(51)25-27-53(42,52)13)36-15-17-37(18-16-36)46(59)63-49(6,7)8/h15-18,24,38,40-42,45H,1,19-23,25-34H2,2-14H3,(H,55,60)/t38-,40+,41-,42+,45+,51-,52+,53+,54-/m0/s1
• InChIKey: XLWAVXQVXIUEBX-OLKIFDRDSA-N
• XLogP: 11.01
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.26
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate?

The IUPAC name of 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate (CID 67774931) is 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate.

What is the SMILES notation for 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate?

The canonical SMILES for 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)CCOC(=O)CCC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate?

The InChIKey is XLWAVXQVXIUEBX-OLKIFDRDSA-N. The full InChI is InChI=1S/C54H82N2O7/c1-35(2)38-23-28-54(47(60)55-31-32-56(14)33-34-61-43(57)21-22-44(58)62-48(3,4)5)30-29-52(12)40(45(38)54)19-20-42-51(11)26-24-39(50(9,10)41(51)25-27-53(42,52)13)36-15-17-37(18-16-36)46(59)63-49(6,7)8/h15-18,24,38,40-42,45H,1,19-23,25-34H2,2-14H3,(H,55,60)/t38-,40+,41-,42+,45+,51-,52+,53+,54-/m0/s1.

What are the key properties of 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate?

1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate has a molecular weight of 871.26 g/mol, XLogP of 11.01, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-methylamino]ethyl] 4-O-tert-butyl butanedioate is sourced from PubChem (CID 67774931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).