2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C40H71NO7S — CID 22210616

About 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 22210616) has the molecular formula C40H71NO7S and a molecular weight of 710.08 g/mol. Its IUPAC name is 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 22210616
• Molecular Formula: C40H71NO7S
• Molecular Weight: 710.08 g/mol
• Exact Mass: 709.50
• IUPAC Name: 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)CCCC(C)C1C[C@H]2[C@@H]3CC=C4CC(OCCCCN(O)CCCSC5OC(CO)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1
• InChI: InChI=1S/C40H71NO7S/c1-26(2)10-8-11-27(3)28-22-33-31-13-12-29-23-30(14-17-40(29,5)32(31)15-16-39(33,4)24-28)47-20-7-6-18-41(46)19-9-21-49-38-37(45)36(44)35(43)34(25-42)48-38/h12,26-28,30-38,42-46H,6-11,13-25H2,1-5H3/t27?,28?,30?,31-,32+,33+,34?,35?,36?,37?,38?,39-,40+/m1/s1
• InChIKey: QYNOQLFOUZIRDR-XKZLALAGSA-N
• XLogP: 6.81
• TPSA: 122.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.08
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 22210616) is 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCCC(C)C1C[C@H]2[C@@H]3CC=C4CC(OCCCCN(O)CCCSC5OC(CO)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1.

What is the InChIKey of 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QYNOQLFOUZIRDR-XKZLALAGSA-N. The full InChI is InChI=1S/C40H71NO7S/c1-26(2)10-8-11-27(3)28-22-33-31-13-12-29-23-30(14-17-40(29,5)32(31)15-16-39(33,4)24-28)47-20-7-6-18-41(46)19-9-21-49-38-37(45)36(44)35(43)34(25-42)48-38/h12,26-28,30-38,42-46H,6-11,13-25H2,1-5H3/t27?,28?,30?,31-,32+,33+,34?,35?,36?,37?,38?,39-,40+/m1/s1.

What are the key properties of 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 710.08 g/mol, XLogP of 6.81, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-16-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butyl-hydroxyamino]propylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 22210616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).