(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C60H102O28 — CID 174257348

About (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 174257348) has the molecular formula C60H102O28 and a molecular weight of 1271.45 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 174257348
• Molecular Formula: C60H102O28
• Molecular Weight: 1271.45 g/mol
• Exact Mass: 1270.66
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CC[C@@H](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@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)C[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
• InChI: InChI=1S/C60H102O28/c1-24(26-15-16-58(6)34-12-10-27-28(60(34,8)35(66)18-59(26,58)7)11-14-36(56(27,2)3)85-52-38(67)29(65)17-25(19-61)80-52)9-13-37(57(4,5)78)86-54-49(46(75)42(71)33(84-54)23-79-51-47(76)43(72)39(68)30(20-62)81-51)88-55-50(45(74)41(70)32(22-64)83-55)87-53-48(77)44(73)40(69)31(21-63)82-53/h10,24-26,28-55,61-78H,9,11-23H2,1-8H3/t24-,25+,26?,28?,29+,30-,31-,32-,33-,34?,35-,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53-,54+,55+,58+,59-,60+/m1/s1
• InChIKey: LHPNANYTQRYHJV-SUAHSXPASA-N
• XLogP: -4.38
• TPSA: 456.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.45
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 174257348) is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@@H](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@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)C[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LHPNANYTQRYHJV-SUAHSXPASA-N. The full InChI is InChI=1S/C60H102O28/c1-24(26-15-16-58(6)34-12-10-27-28(60(34,8)35(66)18-59(26,58)7)11-14-36(56(27,2)3)85-52-38(67)29(65)17-25(19-61)80-52)9-13-37(57(4,5)78)86-54-49(46(75)42(71)33(84-54)23-79-51-47(76)43(72)39(68)30(20-62)81-51)88-55-50(45(74)41(70)32(22-64)83-55)87-53-48(77)44(73)40(69)31(21-63)82-53/h10,24-26,28-55,61-78H,9,11-23H2,1-8H3/t24-,25+,26?,28?,29+,30-,31-,32-,33-,34?,35-,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53-,54+,55+,58+,59-,60+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1271.45 g/mol, XLogP of -4.38, 20 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 174257348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).