(2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

C34H56O8 — CID 162923396

About (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

(2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 162923396) has the molecular formula C34H56O8 and a molecular weight of 592.81 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 162923396
• Molecular Formula: C34H56O8
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.40
• IUPAC Name: (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES: C=C(CC[C@@H](C)[C@H]1[C@@H](O)CC2C3CC=C4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21C)C(C)C
• InChI: InChI=1S/C34H56O8/c1-17(2)18(3)8-9-19(4)27-25(35)15-24-23-11-10-21-14-22(42-31-30(39)29(38)28(37)20(5)41-31)12-13-33(21,7)34(23,40)26(36)16-32(24,27)6/h10,17,19-20,22-31,35-40H,3,8-9,11-16H2,1-2,4-7H3/t19-,20+,22+,23?,24?,25+,26-,27+,28-,29-,30+,31+,32+,33+,34+/m1/s1
• InChIKey: ANFIEKJMKCUTDA-YYULYMKISA-N
• XLogP: 3.46
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (CID 162923396) is (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is C=C(CC[C@@H](C)[C@H]1[C@@H](O)CC2C3CC=C4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21C)C(C)C.

What is the InChIKey of (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The InChIKey is ANFIEKJMKCUTDA-YYULYMKISA-N. The full InChI is InChI=1S/C34H56O8/c1-17(2)18(3)8-9-19(4)27-25(35)15-24-23-11-10-21-14-22(42-31-30(39)29(38)28(37)20(5)41-31)12-13-33(21,7)34(23,40)26(36)16-32(24,27)6/h10,17,19-20,22-31,35-40H,3,8-9,11-16H2,1-2,4-7H3/t19-,20+,22+,23?,24?,25+,26-,27+,28-,29-,30+,31+,32+,33+,34+/m1/s1.

What are the key properties of (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

(2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 592.81 g/mol, XLogP of 3.46, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6R)-2-methyl-6-[[(3S,9R,10S,11R,13S,16S,17R)-9,11,16-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162923396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).