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

C51H87NO21 — CID 163467381

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

(2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163467381) has the molecular formula C51H87NO21 and a molecular weight of 1050.24 g/mol. Its IUPAC name is (2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163467381
• Molecular Formula: C51H87NO21
• Molecular Weight: 1050.24 g/mol
• Exact Mass: 1049.58
• IUPAC Name: (2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4C[C@@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(CO)[C@@H](O[C@H]7OC(CO)[C@@H](O[C@H]8OC(CO)[C@@H](O)C(O)C8O)C(N=O)C7O)C(O)C6O)C(O)C5O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C51H87NO21/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-17-25(13-15-50(24,4)29(26)14-16-51(27,28)5)66-47-41(63)38(60)45(32(20-55)69-47)73-49-42(64)39(61)44(33(21-56)70-49)72-46-36(58)34(52-65)43(31(19-54)68-46)71-48-40(62)37(59)35(57)30(18-53)67-48/h22-49,53-64H,6-21H2,1-5H3/t23?,24?,25-,26?,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+/m0/s1
• InChIKey: BTTDHZOFMVESSD-QMHPELMQSA-N
• XLogP: -0.46
• TPSA: 346.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.24
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163467381) is (2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCCC(C)C1CCC2C3CCC4C[C@@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(CO)[C@@H](O[C@H]7OC(CO)[C@@H](O[C@H]8OC(CO)[C@@H](O)C(O)C8O)C(N=O)C7O)C(O)C6O)C(O)C5O)CC[C@]4(C)C3CC[C@]12C.

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

The InChIKey is BTTDHZOFMVESSD-QMHPELMQSA-N. The full InChI is InChI=1S/C51H87NO21/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-17-25(13-15-50(24,4)29(26)14-16-51(27,28)5)66-47-41(63)38(60)45(32(20-55)69-47)73-49-42(64)39(61)44(33(21-56)70-49)72-46-36(58)34(52-65)43(31(19-54)68-46)71-48-40(62)37(59)35(57)30(18-53)67-48/h22-49,53-64H,6-21H2,1-5H3/t23?,24?,25-,26?,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+/m0/s1.

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

(2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1050.24 g/mol, XLogP of -0.46, 18 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163467381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).