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

C39H68O6S — CID 21125634

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

(2R,3S,4S,5S,6R)-5-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol (PubChem CID 21125634) has the molecular formula C39H68O6S and a molecular weight of 665.03 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-5-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6R)-5-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
• PubChem CID: 21125634
• Molecular Formula: C39H68O6S
• Molecular Weight: 665.03 g/mol
• Exact Mass: 664.47
• IUPAC Name: (2R,3S,4S,5S,6R)-5-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OCCCCCCO[C@H]5[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]5S)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H68O6S/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-38(27,4)32(29)18-20-39(30,31)5)43-21-8-6-7-9-22-44-36-35(42)34(41)33(24-40)45-37(36)46/h13,25-26,28-37,40-42,46H,6-12,14-24H2,1-5H3/t26-,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38+,39-/m1/s1
• InChIKey: WDOFKDVREWKJTG-PMOFMAFRSA-N
• XLogP: 7.73
• TPSA: 88.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.03
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5S,6R)-5-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol (CID 21125634) is (2R,3S,4S,5S,6R)-5-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol.

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

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

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

The InChIKey is WDOFKDVREWKJTG-PMOFMAFRSA-N. The full InChI is InChI=1S/C39H68O6S/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-38(27,4)32(29)18-20-39(30,31)5)43-21-8-6-7-9-22-44-36-35(42)34(41)33(24-40)45-37(36)46/h13,25-26,28-37,40-42,46H,6-12,14-24H2,1-5H3/t26-,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38+,39-/m1/s1.

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

(2R,3S,4S,5S,6R)-5-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol has a molecular weight of 665.03 g/mol, XLogP of 7.73, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6R)-5-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexoxy]-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol is sourced from PubChem (CID 21125634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).