4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde

C42H59NO3 — CID 88530957

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde (PubChem CID 88530957) has the molecular formula C42H59NO3 and a molecular weight of 625.94 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde
• PubChem CID: 88530957
• Molecular Formula: C42H59NO3
• Molecular Weight: 625.94 g/mol
• Exact Mass: 625.45
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H59NO3/c1-27(2)31-14-21-42(37(46)43-24-17-30(45)18-25-43)23-22-40(6)33(36(31)42)12-13-35-39(5)19-15-32(29-10-8-28(26-44)9-11-29)38(3,4)34(39)16-20-41(35,40)7/h8-11,15,26,30-31,33-36,45H,1,12-14,16-25H2,2-7H3/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
• InChIKey: PTRGKHUVLIEBOK-ZTESCHFWSA-N
• XLogP: 9.13
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.94
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde (CID 88530957) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde?

The InChIKey is PTRGKHUVLIEBOK-ZTESCHFWSA-N. The full InChI is InChI=1S/C42H59NO3/c1-27(2)31-14-21-42(37(46)43-24-17-30(45)18-25-43)23-22-40(6)33(36(31)42)12-13-35-39(5)19-15-32(29-10-8-28(26-44)9-11-29)38(3,4)34(39)16-20-41(35,40)7/h8-11,15,26,30-31,33-36,45H,1,12-14,16-25H2,2-7H3/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde has a molecular weight of 625.94 g/mol, XLogP of 9.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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]benzaldehyde is sourced from PubChem (CID 88530957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).