1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone

C52H72N2O3 — CID 130473263

About 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone

1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone (PubChem CID 130473263) has the molecular formula C52H72N2O3 and a molecular weight of 773.16 g/mol. Its IUPAC name is 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone
• PubChem CID: 130473263
• Molecular Formula: C52H72N2O3
• Molecular Weight: 773.16 g/mol
• Exact Mass: 772.55
• IUPAC Name: 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3[C@@H]4CCC[C@H]3COC4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)C(O)c7ccccc7)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C52H72N2O3/c1-34(2)40-22-27-52(53-30-31-54-38-14-11-15-39(54)33-57-32-38)29-28-50(6)42(45(40)52)20-21-44-49(5)25-23-41(48(3,4)43(49)24-26-51(44,50)7)35-16-18-37(19-17-35)47(56)46(55)36-12-9-8-10-13-36/h8-10,12-13,16-19,23,38-40,42-46,53,55H,1,11,14-15,20-22,24-33H2,2-7H3/t38-,39+,40-,42+,43-,44+,45+,46?,49-,50+,51+,52-/m0/s1
• InChIKey: COAOZFDKHFEDEX-JYTJRXPASA-N
• XLogP: 10.85
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.16
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone?

The IUPAC name of 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone (CID 130473263) is 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone.

What is the SMILES notation for 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone?

The canonical SMILES for 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone is C=C(C)[C@@H]1CC[C@]2(NCCN3[C@@H]4CCC[C@H]3COC4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)C(O)c7ccccc7)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone?

The InChIKey is COAOZFDKHFEDEX-JYTJRXPASA-N. The full InChI is InChI=1S/C52H72N2O3/c1-34(2)40-22-27-52(53-30-31-54-38-14-11-15-39(54)33-57-32-38)29-28-50(6)42(45(40)52)20-21-44-49(5)25-23-41(48(3,4)43(49)24-26-51(44,50)7)35-16-18-37(19-17-35)47(56)46(55)36-12-9-8-10-13-36/h8-10,12-13,16-19,23,38-40,42-46,53,55H,1,11,14-15,20-22,24-33H2,2-7H3/t38-,39+,40-,42+,43-,44+,45+,46?,49-,50+,51+,52-/m0/s1.

What are the key properties of 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone?

1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone has a molecular weight of 773.16 g/mol, XLogP of 10.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]ethylamino]-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]phenyl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 130473263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).