(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol

C32H45FO6 — CID 70052583

IUPAC(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
SMILESCO[C@@H]1[C@@H](O)[C@H](OC2CC[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(c5ccc(F)cc5)=CC[C@@]43O)C2)O[C@H](C)[C@H]1O
InChIInChI=1S/C32H45FO6/c1-18-26(34)28(37-4)27(35)29(38-18)39-22-11-14-30(2)20(17-22)7-10-25-24(30)12-15-31(3)23(13-16-32(25,31)36)19-5-8-21(33)9-6-19/h5-6,8-9,13,18,20,22,24-29,34-36H,7,10-12,14-17H2,1-4H3/t18-,20?,22?,24-,25-,26-,27-,28+,29+,30+,31-,32-/m1/s1
InChIKeyWMDRLYWRCGHRQT-UVBNAHLISA-N
MW544.70 g/mol
LogP4.84
Rot. Bonds4

About (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol

(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 70052583) has the molecular formula C32H45FO6 and a molecular weight of 544.70 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
PubChem CID70052583
Molecular FormulaC32H45FO6
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
SMILESCO[C@@H]1[C@@H](O)[C@H](OC2CC[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(c5ccc(F)cc5)=CC[C@@]43O)C2)O[C@H](C)[C@H]1O
InChIInChI=1S/C32H45FO6/c1-18-26(34)28(37-4)27(35)29(38-18)39-22-11-14-30(2)20(17-22)7-10-25-24(30)12-15-31(3)23(13-16-32(25,31)36)19-5-8-21(33)9-6-19/h5-6,8-9,13,18,20,22,24-29,34-36H,7,10-12,14-17H2,1-4H3/t18-,20?,22?,24-,25-,26-,27-,28+,29+,30+,31-,32-/m1/s1
InChIKeyWMDRLYWRCGHRQT-UVBNAHLISA-N
XLogP4.84
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol (CID 70052583) is (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol is CO[C@@H]1[C@@H](O)[C@H](OC2CC[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(c5ccc(F)cc5)=CC[C@@]43O)C2)O[C@H](C)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?
The InChIKey is WMDRLYWRCGHRQT-UVBNAHLISA-N. The full InChI is InChI=1S/C32H45FO6/c1-18-26(34)28(37-4)27(35)29(38-18)39-22-11-14-30(2)20(17-22)7-10-25-24(30)12-15-31(3)23(13-16-32(25,31)36)19-5-8-21(33)9-6-19/h5-6,8-9,13,18,20,22,24-29,34-36H,7,10-12,14-17H2,1-4H3/t18-,20?,22?,24-,25-,26-,27-,28+,29+,30+,31-,32-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 544.70 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 70052583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).