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

C39H68O13 — CID 163054896

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

(3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol (PubChem CID 163054896) has the molecular formula C39H68O13 and a molecular weight of 744.96 g/mol. Its IUPAC name is (3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol.

Molecular Properties

• Compound Name: (3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• PubChem CID: 163054896
• Molecular Formula: C39H68O13
• Molecular Weight: 744.96 g/mol
• Exact Mass: 744.47
• IUPAC Name: (3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• SMILES: COC1C(O)COC(OCC2OC(O[C@@H](CC[C@@H](C)C3CC(O)C4[C@]3(C)CCC3[C@@]5(C)CC[C@H](O)CC5[C@@H](O)C[C@]34O)C(C)C)C(O)C2O)C1OC
• InChI: InChI=1S/C39H68O13/c1-19(2)27(51-35-31(45)30(44)28(52-35)18-50-36-33(48-7)32(47-6)26(43)17-49-36)9-8-20(3)22-15-24(41)34-38(22,5)13-11-29-37(4)12-10-21(40)14-23(37)25(42)16-39(29,34)46/h19-36,40-46H,8-18H2,1-7H3/t20-,21+,22?,23?,24?,25+,26?,27+,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38-,39+/m1/s1
• InChIKey: YZBXCEGMSLQIJY-RQPBFJABSA-N
• XLogP: 1.73
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.96
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol (CID 163054896) is (3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol.

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

The canonical SMILES for (3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol is COC1C(O)COC(OCC2OC(O[C@@H](CC[C@@H](C)C3CC(O)C4[C@]3(C)CCC3[C@@]5(C)CC[C@H](O)CC5[C@@H](O)C[C@]34O)C(C)C)C(O)C2O)C1OC.

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

The InChIKey is YZBXCEGMSLQIJY-RQPBFJABSA-N. The full InChI is InChI=1S/C39H68O13/c1-19(2)27(51-35-31(45)30(44)28(52-35)18-50-36-33(48-7)32(47-6)26(43)17-49-36)9-8-20(3)22-15-24(41)34-38(22,5)13-11-29-37(4)12-10-21(40)14-23(37)25(42)16-39(29,34)46/h19-36,40-46H,8-18H2,1-7H3/t20-,21+,22?,23?,24?,25+,26?,27+,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38-,39+/m1/s1.

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

(3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol has a molecular weight of 744.96 g/mol, XLogP of 1.73, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol is sourced from PubChem (CID 163054896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).