5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid

C51H68O6S2 — CID 165344114

About 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid

5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid (PubChem CID 165344114) has the molecular formula C51H68O6S2 and a molecular weight of 841.23 g/mol. Its IUPAC name is 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid
• PubChem CID: 165344114
• Molecular Formula: C51H68O6S2
• Molecular Weight: 841.23 g/mol
• Exact Mass: 840.45
• IUPAC Name: 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(CCCC(c5cccc6cc(S(=O)(=O)O)ccc56)c5cccc6cc(S(=O)(=O)O)ccc56)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C51H68O6S2/c1-33(2)10-6-11-34(3)47-24-25-48-46-21-18-38-30-35(26-28-50(38,4)49(46)27-29-51(47,48)5)12-7-15-45(43-16-8-13-36-31-39(58(52,53)54)19-22-41(36)43)44-17-9-14-37-32-40(59(55,56)57)20-23-42(37)44/h8-9,13-14,16-17,19-20,22-23,31-35,38,45-49H,6-7,10-12,15,18,21,24-30H2,1-5H3,(H,52,53,54)(H,55,56,57)/t34-,35?,38+,46+,47-,48+,49+,50+,51-/m1/s1
• InChIKey: URYRATWYONPSOI-GPILYNTPSA-N
• XLogP: 13.53
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.23
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid (CID 165344114) is 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(CCCC(c5cccc6cc(S(=O)(=O)O)ccc56)c5cccc6cc(S(=O)(=O)O)ccc56)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid?

The InChIKey is URYRATWYONPSOI-GPILYNTPSA-N. The full InChI is InChI=1S/C51H68O6S2/c1-33(2)10-6-11-34(3)47-24-25-48-46-21-18-38-30-35(26-28-50(38,4)49(46)27-29-51(47,48)5)12-7-15-45(43-16-8-13-36-31-39(58(52,53)54)19-22-41(36)43)44-17-9-14-37-32-40(59(55,56)57)20-23-42(37)44/h8-9,13-14,16-17,19-20,22-23,31-35,38,45-49H,6-7,10-12,15,18,21,24-30H2,1-5H3,(H,52,53,54)(H,55,56,57)/t34-,35?,38+,46+,47-,48+,49+,50+,51-/m1/s1.

What are the key properties of 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid?

5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid has a molecular weight of 841.23 g/mol, XLogP of 13.53, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 165344114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).