(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane

C41H63FO9 — CID 70051677

IUPAC(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane
SMILESCCOCO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(c5ccc(F)cc5)=CC[C@]43OCOCC)C2)O[C@@H](C)[C@H](OCOCC)[C@H]1OC
InChIInChI=1S/C41H63FO9/c1-8-44-24-47-35-27(4)50-38(37(36(35)43-7)48-25-45-9-2)51-31-17-20-39(5)29(23-31)13-16-34-33(39)18-21-40(6)32(28-11-14-30(42)15-12-28)19-22-41(34,40)49-26-46-10-3/h11-12,14-15,19,27,29,31,33-38H,8-10,13,16-18,20-26H2,1-7H3/t27-,29+,31-,33-,34+,35-,36+,37-,38-,39-,40+,41-/m0/s1
InChIKeyHGERTNBOWOVFCT-FCOJLQIOSA-N
MW718.94 g/mol
LogP7.90
Rot. Bonds16

About (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane

(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane (PubChem CID 70051677) has the molecular formula C41H63FO9 and a molecular weight of 718.94 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane
PubChem CID70051677
Molecular FormulaC41H63FO9
Molecular Weight718.94 g/mol
Exact Mass718.45
IUPAC Name(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane
SMILESCCOCO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(c5ccc(F)cc5)=CC[C@]43OCOCC)C2)O[C@@H](C)[C@H](OCOCC)[C@H]1OC
InChIInChI=1S/C41H63FO9/c1-8-44-24-47-35-27(4)50-38(37(36(35)43-7)48-25-45-9-2)51-31-17-20-39(5)29(23-31)13-16-34-33(39)18-21-40(6)32(28-11-14-30(42)15-12-28)19-22-41(34,40)49-26-46-10-3/h11-12,14-15,19,27,29,31,33-38H,8-10,13,16-18,20-26H2,1-7H3/t27-,29+,31-,33-,34+,35-,36+,37-,38-,39-,40+,41-/m0/s1
InChIKeyHGERTNBOWOVFCT-FCOJLQIOSA-N
XLogP7.90
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 57.90
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane?
The IUPAC name of (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane (CID 70051677) is (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane.
What is the SMILES notation for (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane?
The canonical SMILES for (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane is CCOCO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(c5ccc(F)cc5)=CC[C@]43OCOCC)C2)O[C@@H](C)[C@H](OCOCC)[C@H]1OC.
What is the InChIKey of (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane?
The InChIKey is HGERTNBOWOVFCT-FCOJLQIOSA-N. The full InChI is InChI=1S/C41H63FO9/c1-8-44-24-47-35-27(4)50-38(37(36(35)43-7)48-25-45-9-2)51-31-17-20-39(5)29(23-31)13-16-34-33(39)18-21-40(6)32(28-11-14-30(42)15-12-28)19-22-41(34,40)49-26-46-10-3/h11-12,14-15,19,27,29,31,33-38H,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)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane?
(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane has a molecular weight of 718.94 g/mol, XLogP of 7.90, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane is sourced from PubChem (CID 70051677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).