(3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

C35H58O5 — CID 163185566

About (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

(3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 163185566) has the molecular formula C35H58O5 and a molecular weight of 558.84 g/mol. Its IUPAC name is (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163185566
• Molecular Formula: C35H58O5
• Molecular Weight: 558.84 g/mol
• Exact Mass: 558.43
• IUPAC Name: (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: CC[C@H](/C=C/[C@@H](C)C1CC[C@H]2[C@@H]3CCC4=CC(OC5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C35H58O5/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(40-33-32(38)31(37)30(36)22(5)39-33)15-17-34(24,6)29(26)16-18-35(27,28)7/h9-10,19-23,25-33,36-38H,8,11-18H2,1-7H3/b10-9+/t21-,22+,23-,25?,26+,27?,28+,29+,30+,31-,32-,33?,34+,35-/m1/s1
• InChIKey: JXDQIFYLLJWKEV-OFVINBINSA-N
• XLogP: 6.65
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.84
LogP ≤ 5	6.65
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 (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 163185566) is (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is CC[C@H](/C=C/[C@@H](C)C1CC[C@H]2[C@@H]3CCC4=CC(OC5O[C@@H](C)[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 (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The InChIKey is JXDQIFYLLJWKEV-OFVINBINSA-N. The full InChI is InChI=1S/C35H58O5/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(40-33-32(38)31(37)30(36)22(5)39-33)15-17-34(24,6)29(26)16-18-35(27,28)7/h9-10,19-23,25-33,36-38H,8,11-18H2,1-7H3/b10-9+/t21-,22+,23-,25?,26+,27?,28+,29+,30+,31-,32-,33?,34+,35-/m1/s1.

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

(3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 558.84 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163185566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).