(2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C37H64O6S — CID 101422980

About (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101422980) has the molecular formula C37H64O6S and a molecular weight of 636.98 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101422980
• Molecular Formula: C37H64O6S
• Molecular Weight: 636.98 g/mol
• Exact Mass: 636.44
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CCOCCS[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/C37H64O6S/c1-23(2)7-6-8-24(3)28-11-12-29-27-10-9-26-21-25(13-16-36(26,4)30(27)14-17-37(28,29)5)15-18-42-19-20-44-35-34(41)33(40)32(39)31(22-38)43-35/h9,23-25,27-35,38-41H,6-8,10-22H2,1-5H3/t24-,25+,27+,28-,29+,30+,31-,32+,33+,34-,35+,36+,37-/m1/s1
• InChIKey: RLBMSGAVKGTDHE-AMTHJWQRSA-N
• XLogP: 6.58
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.98
LogP ≤ 5	6.58
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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101422980) is (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CCOCCS[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,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is RLBMSGAVKGTDHE-AMTHJWQRSA-N. The full InChI is InChI=1S/C37H64O6S/c1-23(2)7-6-8-24(3)28-11-12-29-27-10-9-26-21-25(13-16-36(26,4)30(27)14-17-37(28,29)5)15-18-42-19-20-44-35-34(41)33(40)32(39)31(22-38)43-35/h9,23-25,27-35,38-41H,6-8,10-22H2,1-5H3/t24-,25+,27+,28-,29+,30+,31-,32+,33+,34-,35+,36+,37-/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 636.98 g/mol, XLogP of 6.58, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[2-[2-[(3R,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]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101422980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).