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

C41H63FO9 — CID 70051679

IUPAC(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
SMILESCCOCO[C@]12CC=C(c3ccc(F)cc3)[C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@](O)(COCC)[C@@H](OC)[C@@]3(O)COCC)CC[C@@]21C
InChIInChI=1S/C41H63FO9/c1-8-46-24-39(43)27(4)50-36(40(44,25-47-9-2)35(39)45-7)51-31-17-20-37(5)29(23-31)13-16-34-33(37)18-21-38(6)32(28-11-14-30(42)15-12-28)19-22-41(34,38)49-26-48-10-3/h11-12,14-15,19,27,29,31,33-36,43-44H,8-10,13,16-18,20-26H2,1-7H3/t27-,29+,31-,33-,34+,35+,36-,37-,38+,39-,40-,41-/m0/s1
InChIKeyCKTPHEHYLWYIOA-IOFVFRHHSA-N
MW718.94 g/mol
LogP6.68
Rot. Bonds14

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

(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 70051679) has the molecular formula C41H63FO9 and a molecular weight of 718.94 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
PubChem CID70051679
Molecular FormulaC41H63FO9
Molecular Weight718.94 g/mol
Exact Mass718.45
IUPAC Name(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
SMILESCCOCO[C@]12CC=C(c3ccc(F)cc3)[C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@](O)(COCC)[C@@H](OC)[C@@]3(O)COCC)CC[C@@]21C
InChIInChI=1S/C41H63FO9/c1-8-46-24-39(43)27(4)50-36(40(44,25-47-9-2)35(39)45-7)51-31-17-20-37(5)29(23-31)13-16-34-33(37)18-21-38(6)32(28-11-14-30(42)15-12-28)19-22-41(34,38)49-26-48-10-3/h11-12,14-15,19,27,29,31,33-36,43-44H,8-10,13,16-18,20-26H2,1-7H3/t27-,29+,31-,33-,34+,35+,36-,37-,38+,39-,40-,41-/m0/s1
InChIKeyCKTPHEHYLWYIOA-IOFVFRHHSA-N
XLogP6.68
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?
The IUPAC name of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol (CID 70051679) is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?
The canonical SMILES for (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol is CCOCO[C@]12CC=C(c3ccc(F)cc3)[C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@](O)(COCC)[C@@H](OC)[C@@]3(O)COCC)CC[C@@]21C.
What is the InChIKey of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?
The InChIKey is CKTPHEHYLWYIOA-IOFVFRHHSA-N. The full InChI is InChI=1S/C41H63FO9/c1-8-46-24-39(43)27(4)50-36(40(44,25-47-9-2)35(39)45-7)51-31-17-20-37(5)29(23-31)13-16-34-33(37)18-21-38(6)32(28-11-14-30(42)15-12-28)19-22-41(34,38)49-26-48-10-3/h11-12,14-15,19,27,29,31,33-36,43-44H,8-10,13,16-18,20-26H2,1-7H3/t27-,29+,31-,33-,34+,35+,36-,37-,38+,39-,40-,41-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 718.94 g/mol, XLogP of 6.68, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 70051679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).