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

C39H66O14 — CID 163332146

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

2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163332146) has the molecular formula C39H66O14 and a molecular weight of 758.94 g/mol. Its IUPAC name is 2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163332146
• Molecular Formula: C39H66O14
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.45
• IUPAC Name: 2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)CCC(O)C(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2C3CC=C4C[C@@H](O)CC(O[C@@H]5OC(CO)C(O)C(O)C5O)[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18?,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39+/m1/s1
• InChIKey: JPJDIOVDAAVUNF-MMYVDYNLSA-N
• XLogP: -0.05
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163332146) is 2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCC(O)C(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2C3CC=C4C[C@@H](O)CC(O[C@@H]5OC(CO)C(O)C(O)C5O)[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is JPJDIOVDAAVUNF-MMYVDYNLSA-N. The full InChI is InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18?,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39+/m1/s1.

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

2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 758.94 g/mol, XLogP of -0.05, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163332146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).