(2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid

C34H56O6 — CID 162884066

About (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid

(2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid (PubChem CID 162884066) has the molecular formula C34H56O6 and a molecular weight of 560.82 g/mol. Its IUPAC name is (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid
• PubChem CID: 162884066
• Molecular Formula: C34H56O6
• Molecular Weight: 560.82 g/mol
• Exact Mass: 560.41
• IUPAC Name: (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid
• SMILES: CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C34H56O6/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(39-32-29(36)28(35)30(40-32)31(37)38)14-16-33(22,5)27(24)15-17-34(25,26)6/h10,19-21,23-30,32,35-36H,7-9,11-18H2,1-6H3,(H,37,38)/t20-,21-,23+,24-,25+,26-,27+,28+,29+,30+,32+,33+,34-/m1/s1
• InChIKey: FFZYSAWVEUSSQZ-WGZNMQGISA-N
• XLogP: 6.58
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.82
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid (CID 162884066) is (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid is CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C.

What is the InChIKey of (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid?

The InChIKey is FFZYSAWVEUSSQZ-WGZNMQGISA-N. The full InChI is InChI=1S/C34H56O6/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(39-32-29(36)28(35)30(40-32)31(37)38)14-16-33(22,5)27(24)15-17-34(25,26)6/h10,19-21,23-30,32,35-36H,7-9,11-18H2,1-6H3,(H,37,38)/t20-,21-,23+,24-,25+,26-,27+,28+,29+,30+,32+,33+,34-/m1/s1.

What are the key properties of (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid?

(2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid has a molecular weight of 560.82 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-5-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 162884066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).