(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol

C40H70O15 — CID 163002669

About (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol

(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol (PubChem CID 163002669) has the molecular formula C40H70O15 and a molecular weight of 790.98 g/mol. Its IUPAC name is (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol.

Molecular Properties

• Compound Name: (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
• PubChem CID: 163002669
• Molecular Formula: C40H70O15
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.47
• IUPAC Name: (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
• SMILES: CO[C@H]1[C@H](O[C@H]2[C@H](OCC(CCC(C)[C@H]3[C@@H](O)C(O)C4[C@]5(O)CC(O)C6[C@@H](O)[C@@H](O)CC[C@]6(C)C5CC[C@@]43C)C(C)C)O[C@@H](CO)[C@@H]2O)OC[C@@H](OC)[C@@H]1O
• InChI: InChI=1S/C40H70O15/c1-18(2)20(16-52-37-34(29(45)23(15-41)54-37)55-36-33(51-7)30(46)24(50-6)17-53-36)9-8-19(3)26-31(47)32(48)35-39(26,5)13-11-25-38(4)12-10-21(42)28(44)27(38)22(43)14-40(25,35)49/h18-37,41-49H,8-17H2,1-7H3/t19?,20?,21-,22?,23-,24+,25?,26-,27?,28-,29-,30-,31+,32?,33+,34+,35?,36-,37+,38+,39+,40-/m0/s1
• InChIKey: DSRYECYEUCKTQR-FQPKZMKMSA-N
• XLogP: -0.08
• TPSA: 237.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol?

The IUPAC name of (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol (CID 163002669) is (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol.

What is the SMILES notation for (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol?

The canonical SMILES for (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol is CO[C@H]1[C@H](O[C@H]2[C@H](OCC(CCC(C)[C@H]3[C@@H](O)C(O)C4[C@]5(O)CC(O)C6[C@@H](O)[C@@H](O)CC[C@]6(C)C5CC[C@@]43C)C(C)C)O[C@@H](CO)[C@@H]2O)OC[C@@H](OC)[C@@H]1O.

What is the InChIKey of (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol?

The InChIKey is DSRYECYEUCKTQR-FQPKZMKMSA-N. The full InChI is InChI=1S/C40H70O15/c1-18(2)20(16-52-37-34(29(45)23(15-41)54-37)55-36-33(51-7)30(46)24(50-6)17-53-36)9-8-19(3)26-31(47)32(48)35-39(26,5)13-11-25-38(4)12-10-21(42)28(44)27(38)22(43)14-40(25,35)49/h18-37,41-49H,8-17H2,1-7H3/t19?,20?,21-,22?,23-,24+,25?,26-,27?,28-,29-,30-,31+,32?,33+,34+,35?,36-,37+,38+,39+,40-/m0/s1.

What are the key properties of (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol?

(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol has a molecular weight of 790.98 g/mol, XLogP of -0.08, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol is sourced from PubChem (CID 163002669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).