(2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol

C34H58O6 — CID 163011953

About (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol

(2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol (PubChem CID 163011953) has the molecular formula C34H58O6 and a molecular weight of 562.83 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol
• PubChem CID: 163011953
• Molecular Formula: C34H58O6
• Molecular Weight: 562.83 g/mol
• Exact Mass: 562.42
• IUPAC Name: (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol
• 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](O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C34H58O6/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(39-32-30(37)28(35)29(36)31(38)40-32)14-16-33(22,5)27(24)15-17-34(25,26)6/h10,19-21,23-32,35-38H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-/m1/s1
• InChIKey: ADFMDMFEQONPQJ-HOEFTBHXSA-N
• XLogP: 5.81
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.83
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol?

The IUPAC name of (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol (CID 163011953) is (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol.

What is the SMILES notation for (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol?

The canonical SMILES for (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol 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](O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol?

The InChIKey is ADFMDMFEQONPQJ-HOEFTBHXSA-N. The full InChI is InChI=1S/C34H58O6/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(39-32-30(37)28(35)29(36)31(38)40-32)14-16-33(22,5)27(24)15-17-34(25,26)6/h10,19-21,23-32,35-38H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-/m1/s1.

What are the key properties of (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol?

(2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol has a molecular weight of 562.83 g/mol, XLogP of 5.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 163011953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).