2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal

C30H48O2 — CID 162989337

About 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal

2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal (PubChem CID 162989337) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal.

Molecular Properties

• Compound Name: 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal
• PubChem CID: 162989337
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal
• SMILES: C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23-,24-,25+,27+,28+,29+,30+/m0/s1
• InChIKey: RYHMCEZDZZBPAQ-NNENYQEDSA-N
• XLogP: 7.20
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.71
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal?

The IUPAC name of 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal (CID 162989337) is 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal.

What is the SMILES notation for 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal?

The canonical SMILES for 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal is C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal?

The InChIKey is RYHMCEZDZZBPAQ-NNENYQEDSA-N. The full InChI is InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23-,24-,25+,27+,28+,29+,30+/m0/s1.

What are the key properties of 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal?

2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal has a molecular weight of 440.71 g/mol, XLogP of 7.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal is sourced from PubChem (CID 162989337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).