(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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

C45H78O19 — CID 23427938

About (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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 23427938) has the molecular formula C45H78O19 and a molecular weight of 923.10 g/mol. Its IUPAC name is (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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: 23427938
• Molecular Formula: C45H78O19
• Molecular Weight: 923.10 g/mol
• Exact Mass: 922.51
• IUPAC Name: (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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: COC1C(O)COC(OC2COC(OC3COC(OCC[C@@H](CC[C@@H](C)[C@H]4[C@@H](O)C(O)C5[C@]6(O)CC(O)C7[C@@H](O)[C@@H](O)CC[C@]7(C)C6CC[C@@]54C)C(C)C)C(O)C3O)C(O)C2O)C1O
• InChI: InChI=1S/C45H78O19/c1-19(2)21(8-7-20(3)28-33(52)34(53)39-44(28,5)13-10-27-43(4)12-9-22(46)30(49)29(43)23(47)15-45(27,39)57)11-14-59-40-35(54)31(50)25(17-61-40)63-41-36(55)32(51)26(18-62-41)64-42-37(56)38(58-6)24(48)16-60-42/h19-42,46-57H,7-18H2,1-6H3/t20-,21-,22+,23?,24?,25?,26?,27?,28+,29?,30+,31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45+/m1/s1
• InChIKey: QPULJITZKJGQHR-XGLAKGRQSA-N
• XLogP: -1.88
• TPSA: 307.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.10
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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 23427938) is (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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 COC1C(O)COC(OC2COC(OC3COC(OCC[C@@H](CC[C@@H](C)[C@H]4[C@@H](O)C(O)C5[C@]6(O)CC(O)C7[C@@H](O)[C@@H](O)CC[C@]7(C)C6CC[C@@]54C)C(C)C)C(O)C3O)C(O)C2O)C1O.

What is the InChIKey of (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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 QPULJITZKJGQHR-XGLAKGRQSA-N. The full InChI is InChI=1S/C45H78O19/c1-19(2)21(8-7-20(3)28-33(52)34(53)39-44(28,5)13-10-27-43(4)12-9-22(46)30(49)29(43)23(47)15-45(27,39)57)11-14-59-40-35(54)31(50)25(17-61-40)63-41-36(55)32(51)26(18-62-41)64-42-37(56)38(58-6)24(48)16-60-42/h19-42,46-57H,7-18H2,1-6H3/t20-,21-,22+,23?,24?,25?,26?,27?,28+,29?,30+,31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45+/m1/s1.

What are the key properties of (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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 923.10 g/mol, XLogP of -1.88, 14 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-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 23427938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).