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

C33H56O7S — CID 57299357

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

(2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57299357) has the molecular formula C33H56O7S and a molecular weight of 596.87 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 57299357
• Molecular Formula: C33H56O7S
• Molecular Weight: 596.87 g/mol
• Exact Mass: 596.37
• IUPAC Name: (2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OCCCCCCS[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H56O7S/c1-20(35)24-10-11-25-23-9-8-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)39-16-6-4-5-7-17-41-31-30(38)29(37)28(36)27(19-34)40-31/h8,20,22-31,34-38H,4-7,9-19H2,1-3H3/t20?,22?,23-,24+,25-,26-,27+,28+,29-,30-,31-,32-,33+/m0/s1
• InChIKey: KKJXFMZASRXSCF-UIODQPHTSA-N
• XLogP: 4.42
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.87
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57299357) is (2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OCCCCCCS[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is KKJXFMZASRXSCF-UIODQPHTSA-N. The full InChI is InChI=1S/C33H56O7S/c1-20(35)24-10-11-25-23-9-8-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)39-16-6-4-5-7-17-41-31-30(38)29(37)28(36)27(19-34)40-31/h8,20,22-31,34-38H,4-7,9-19H2,1-3H3/t20?,22?,23-,24+,25-,26-,27+,28+,29-,30-,31-,32-,33+/m0/s1.

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

(2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 596.87 g/mol, XLogP of 4.42, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57299357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).