(2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol

C33H56O8 — CID 54763940

About (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 54763940) has the molecular formula C33H56O8 and a molecular weight of 580.80 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 54763940
• Molecular Formula: C33H56O8
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.40
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C(O)=C4C[C@@H](O[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/C33H56O8/c1-17(2)7-6-8-18(3)20-9-10-21-25-22(12-14-32(20,21)4)33(5)13-11-19(15-23(33)26(35)28(25)37)40-31-30(39)29(38)27(36)24(16-34)41-31/h17-22,24-25,27-31,34-39H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,24-,25+,27+,28?,29-,30-,31+,32-,33-/m1/s1
• InChIKey: BBSFHLOUMQCCRJ-KLECLNIUSA-N
• XLogP: 4.07
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 54763940) is (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C(O)=C4C[C@@H](O[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,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is BBSFHLOUMQCCRJ-KLECLNIUSA-N. The full InChI is InChI=1S/C33H56O8/c1-17(2)7-6-8-18(3)20-9-10-21-25-22(12-14-32(20,21)4)33(5)13-11-19(15-23(33)26(35)28(25)37)40-31-30(39)29(38)27(36)24(16-34)41-31/h17-22,24-25,27-31,34-39H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,24-,25+,27+,28?,29-,30-,31+,32-,33-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 580.80 g/mol, XLogP of 4.07, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54763940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).