[4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate

C34H58O13S — CID 23426083

About [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate

[4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate (PubChem CID 23426083) has the molecular formula C34H58O13S and a molecular weight of 706.89 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate
• PubChem CID: 23426083
• Molecular Formula: C34H58O13S
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.36
• IUPAC Name: [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate
• SMILES: CC(C)/C(=C\COC1OCC(OS(=O)(=O)O)C(O)C1O)CC[C@@H](C)[C@H]1[C@@H](O)C(O)C2[C@]3(O)C[C@H](O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C34H58O13S/c1-17(2)19(10-13-45-31-29(40)26(37)23(16-46-31)47-48(42,43)44)7-6-18(3)25-27(38)28(39)30-33(25,5)12-9-24-32(4)11-8-20(35)14-21(32)22(36)15-34(24,30)41/h10,17-18,20-31,35-41H,6-9,11-16H2,1-5H3,(H,42,43,44)/b19-10-/t18-,20+,21?,22+,23?,24?,25+,26?,27-,28?,29?,30?,31?,32+,33-,34+/m1/s1
• InChIKey: FMWJMMUDZHCAQQ-LCJCFSTRSA-N
• XLogP: 1.31
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate?

The IUPAC name of [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate (CID 23426083) is [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate is CC(C)/C(=C\COC1OCC(OS(=O)(=O)O)C(O)C1O)CC[C@@H](C)[C@H]1[C@@H](O)C(O)C2[C@]3(O)C[C@H](O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate?

The InChIKey is FMWJMMUDZHCAQQ-LCJCFSTRSA-N. The full InChI is InChI=1S/C34H58O13S/c1-17(2)19(10-13-45-31-29(40)26(37)23(16-46-31)47-48(42,43)44)7-6-18(3)25-27(38)28(39)30-33(25,5)12-9-24-32(4)11-8-20(35)14-21(32)22(36)15-34(24,30)41/h10,17-18,20-31,35-41H,6-9,11-16H2,1-5H3,(H,42,43,44)/b19-10-/t18-,20+,21?,22+,23?,24?,25+,26?,27-,28?,29?,30?,31?,32+,33-,34+/m1/s1.

What are the key properties of [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate?

[4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 706.89 g/mol, XLogP of 1.31, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 23426083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).