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

C42H72O14 — CID 155166994

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

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155166994) has the molecular formula C42H72O14 and a molecular weight of 801.02 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 155166994
• Molecular Formula: C42H72O14
• Molecular Weight: 801.02 g/mol
• Exact Mass: 800.49
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](C(O)CC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(CCC(O)C4(C)C)[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C42H72O14/c1-20(21-13-14-42(8)27-11-9-22-23(10-12-28(45)38(22,2)3)40(27,6)15-16-41(21,42)7)24(44)17-29(39(4,5)52)56-37-35(51)33(49)31(47)26(55-37)19-53-36-34(50)32(48)30(46)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3/t20-,21+,23?,24?,25+,26+,27+,28?,29?,30+,31+,32-,33-,34+,35+,36+,37-,40-,41+,42-/m0/s1
• InChIKey: VNBLCNRTTBTFDF-DFIWILQBSA-N
• XLogP: 1.12
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.02
LogP ≤ 5	1.12
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 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155166994) is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](C(O)CC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(CCC(O)C4(C)C)[C@]3(C)CC[C@]12C.

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

The InChIKey is VNBLCNRTTBTFDF-DFIWILQBSA-N. The full InChI is InChI=1S/C42H72O14/c1-20(21-13-14-42(8)27-11-9-22-23(10-12-28(45)38(22,2)3)40(27,6)15-16-41(21,42)7)24(44)17-29(39(4,5)52)56-37-35(51)33(49)31(47)26(55-37)19-53-36-34(50)32(48)30(46)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3/t20-,21+,23?,24?,25+,26+,27+,28?,29?,30+,31+,32-,33-,34+,35+,36+,37-,40-,41+,42-/m0/s1.

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

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 801.02 g/mol, XLogP of 1.12, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155166994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).