(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C35H56O10 — CID 162858388

About (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162858388) has the molecular formula C35H56O10 and a molecular weight of 636.82 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162858388
• Molecular Formula: C35H56O10
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.39
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CO)C(=CCO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C35H56O10/c1-18(5-6-20(9-12-36)19(2)16-37)29-27(40)15-24-22-14-26(39)25-13-21(7-10-34(25,3)23(22)8-11-35(24,29)4)44-33-32(43)31(42)30(41)28(17-38)45-33/h8-9,14,18-19,21,24-33,36-43H,5-7,10-13,15-17H2,1-4H3/t18-,19-,21+,24+,25-,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+/m1/s1
• InChIKey: OZJQTGFWQLTZLN-AYNWPLGLSA-N
• XLogP: 1.58
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162858388) is (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CO)C(=CCO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is OZJQTGFWQLTZLN-AYNWPLGLSA-N. The full InChI is InChI=1S/C35H56O10/c1-18(5-6-20(9-12-36)19(2)16-37)29-27(40)15-24-22-14-26(39)25-13-21(7-10-34(25,3)23(22)8-11-35(24,29)4)44-33-32(43)31(42)30(41)28(17-38)45-33/h8-9,14,18-19,21,24-33,36-43H,5-7,10-13,15-17H2,1-4H3/t18-,19-,21+,24+,25-,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 636.82 g/mol, XLogP of 1.58, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162858388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).