[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate

C30H48O9S2 — CID 90681078

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

[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate (PubChem CID 90681078) has the molecular formula C30H48O9S2 and a molecular weight of 616.84 g/mol. Its IUPAC name is [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate
• PubChem CID: 90681078
• Molecular Formula: C30H48O9S2
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.27
• IUPAC Name: [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate
• 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](OS(=O)(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OS(=O)(=O)O
• InChI: InChI=1S/C30H48O9S2/c1-18(17-31)19-10-13-28(5)24(39-41(35,36)37)16-30(7)20(25(19)28)8-9-22-27(4)14-12-23(38-40(32,33)34)26(2,3)21(27)11-15-29(22,30)6/h17,19-25H,1,8-16H2,2-7H3,(H,32,33,34)(H,35,36,37)/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1
• InChIKey: XZJOAMBECYPCEE-SKESNUHASA-N
• XLogP: 5.83
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate (CID 90681078) is [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate.

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

The canonical SMILES for [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate 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](OS(=O)(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OS(=O)(=O)O.

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

The InChIKey is XZJOAMBECYPCEE-SKESNUHASA-N. The full InChI is InChI=1S/C30H48O9S2/c1-18(17-31)19-10-13-28(5)24(39-41(35,36)37)16-30(7)20(25(19)28)8-9-22-27(4)14-12-23(38-40(32,33)34)26(2,3)21(27)11-15-29(22,30)6/h17,19-25H,1,8-16H2,2-7H3,(H,32,33,34)(H,35,36,37)/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1.

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

[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate has a molecular weight of 616.84 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(3-oxoprop-1-en-2-yl)-4-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hydrogen sulfate is sourced from PubChem (CID 90681078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).