2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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

C30H48O3 — CID 90644262

About 2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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 90644262) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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: 90644262
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: 2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
• InChI: InChI=1S/C30H48O3/c1-18(17-31)19-10-13-28(5)24(33)16-30(7)20(25(19)28)8-9-22-27(4)14-12-23(32)26(2,3)21(27)11-15-29(22,30)6/h17,19-25,32-33H,1,8-16H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1
• InChIKey: MTLHHWUQKRPSDW-SKESNUHASA-N
• XLogP: 6.17
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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 90644262) is 2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O.

What is the InChIKey of 2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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 MTLHHWUQKRPSDW-SKESNUHASA-N. The full InChI is InChI=1S/C30H48O3/c1-18(17-31)19-10-13-28(5)24(33)16-30(7)20(25(19)28)8-9-22-27(4)14-12-23(32)26(2,3)21(27)11-15-29(22,30)6/h17,19-25,32-33H,1,8-16H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1.

What are the key properties of 2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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 456.71 g/mol, XLogP of 6.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-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 90644262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).