(2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C66H112O34 — CID 177116266

About (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 177116266) has the molecular formula C66H112O34 and a molecular weight of 1449.59 g/mol. Its IUPAC name is (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 177116266
• Molecular Formula: C66H112O34
• Molecular Weight: 1449.59 g/mol
• Exact Mass: 1448.70
• IUPAC Name: (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CC[C@@H](O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)[C@H](O)C1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3CC=C4[C@@H](CC[C@H](O[C@@H]5OC(CO[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)[C@@H](O)[C@H](O)C5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
• InChI: InChI=1S/C66H112O34/c1-24(9-13-37(63(4,5)88)98-61-55(100-59-53(87)46(80)40(74)30(20-69)93-59)49(83)43(77)33(96-61)22-89-56-50(84)44(78)38(72)28(18-67)91-56)25-15-16-64(6)34-12-10-26-27(66(34,8)35(71)17-65(25,64)7)11-14-36(62(26,2)3)97-57-51(85)47(81)42(76)32(95-57)23-90-60-54(48(82)41(75)31(21-70)94-60)99-58-52(86)45(79)39(73)29(19-68)92-58/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3/t24-,25-,27-,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?,56-,57+,58+,59+,60-,61+,64+,65-,66+/m1/s1
• InChIKey: PKVMPMKXNZKTAV-VKVAQXMESA-N
• XLogP: -7.58
• TPSA: 555.82 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.59
LogP ≤ 5	-7.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 177116266) is (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@@H](O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)[C@H](O)C1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3CC=C4[C@@H](CC[C@H](O[C@@H]5OC(CO[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)[C@@H](O)[C@H](O)C5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C.

What is the InChIKey of (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PKVMPMKXNZKTAV-VKVAQXMESA-N. The full InChI is InChI=1S/C66H112O34/c1-24(9-13-37(63(4,5)88)98-61-55(100-59-53(87)46(80)40(74)30(20-69)93-59)49(83)43(77)33(96-61)22-89-56-50(84)44(78)38(72)28(18-67)91-56)25-15-16-64(6)34-12-10-26-27(66(34,8)35(71)17-65(25,64)7)11-14-36(62(26,2)3)97-57-51(85)47(81)42(76)32(95-57)23-90-60-54(48(82)41(75)31(21-70)94-60)99-58-52(86)45(79)39(73)29(19-68)92-58/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3/t24-,25-,27-,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?,56-,57+,58+,59+,60-,61+,64+,65-,66+/m1/s1.

What are the key properties of (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1449.59 g/mol, XLogP of -7.58, 23 rotatable bonds, 22 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[[(4S,6S)-6-[(3R,6R)-6-[(3S,9R,10R,11R,13R,14S,17R)-3-[(2R,4S,5S)-6-[[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 177116266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).