methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C38H56O5S — CID 18397859

About methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 18397859) has the molecular formula C38H56O5S and a molecular weight of 624.93 g/mol. Its IUPAC name is methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 18397859
• Molecular Formula: C38H56O5S
• Molecular Weight: 624.93 g/mol
• Exact Mass: 624.38
• IUPAC Name: methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)C1CCC2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OS(=O)(=O)c6ccc(C)cc6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C38H56O5S/c1-24(2)27-16-21-38(33(39)42-9)23-22-36(7)28(32(27)38)14-15-30-35(6)19-18-31(34(4,5)29(35)17-20-37(30,36)8)43-44(40,41)26-12-10-25(3)11-13-26/h10-13,27-32H,1,14-23H2,2-9H3/t27?,28?,29?,30?,31?,32?,35-,36+,37+,38?/m0/s1
• InChIKey: JZUNILPNXFWFNX-WLXZYCQSSA-N
• XLogP: 8.90
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.93
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 18397859) is methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)C1CCC2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OS(=O)(=O)c6ccc(C)cc6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is JZUNILPNXFWFNX-WLXZYCQSSA-N. The full InChI is InChI=1S/C38H56O5S/c1-24(2)27-16-21-38(33(39)42-9)23-22-36(7)28(32(27)38)14-15-30-35(6)19-18-31(34(4,5)29(35)17-20-37(30,36)8)43-44(40,41)26-12-10-25(3)11-13-26/h10-13,27-32H,1,14-23H2,2-9H3/t27?,28?,29?,30?,31?,32?,35-,36+,37+,38?/m0/s1.

What are the key properties of methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 624.93 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)sulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 18397859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).