(2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C34H54O10 — CID 163008198

About (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163008198) has the molecular formula C34H54O10 and a molecular weight of 622.80 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163008198
• Molecular Formula: C34H54O10
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.37
• IUPAC Name: (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)C[C@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C
• InChI: InChI=1S/C34H54O10/c1-16(23-14-32(3)34(5,44-32)30(42-23)43-29-28(40)27(39)26(38)24(15-35)41-29)20-8-9-21-19-7-6-17-12-18(36)13-25(37)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-30,35-40H,7-15H2,1-5H3/t16-,18+,19+,20+,21+,22-,23+,24+,25+,26-,27+,28-,29+,30-,31+,32-,33-,34+/m1/s1
• InChIKey: MNFQTDOKETXTKR-VPVJVCKLSA-N
• XLogP: 2.01
• TPSA: 161.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163008198) is (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)C[C@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C.

What is the InChIKey of (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is MNFQTDOKETXTKR-VPVJVCKLSA-N. The full InChI is InChI=1S/C34H54O10/c1-16(23-14-32(3)34(5,44-32)30(42-23)43-29-28(40)27(39)26(38)24(15-35)41-29)20-8-9-21-19-7-6-17-12-18(36)13-25(37)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-30,35-40H,7-15H2,1-5H3/t16-,18+,19+,20+,21+,22-,23+,24+,25+,26-,27+,28-,29+,30-,31+,32-,33-,34+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 622.80 g/mol, XLogP of 2.01, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163008198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).