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

C42H63F3O9 — CID 70053338

IUPAC(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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(c5cccc(C(F)(F)F)c5)=CC[C@]43OCOCC)C2)O[C@@H](C)[C@H](OCOCC)[C@H]1OC
InChIInChI=1S/C42H63F3O9/c1-8-47-24-50-35-27(4)53-38(37(36(35)46-7)51-25-48-9-2)54-31-16-19-39(5)29(23-31)14-15-34-33(39)17-20-40(6)32(18-21-41(34,40)52-26-49-10-3)28-12-11-13-30(22-28)42(43,44)45/h11-13,18,22,27,29,31,33-38H,8-10,14-17,19-21,23-26H2,1-7H3/t27-,29+,31-,33-,34+,35-,36+,37-,38-,39-,40+,41-/m0/s1
InChIKeyBOCSGPZEGBLBHJ-FCOJLQIOSA-N
MW768.95 g/mol
LogP8.78
Rot. Bonds16

About (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane (PubChem CID 70053338) has the molecular formula C42H63F3O9 and a molecular weight of 768.95 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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane
PubChem CID70053338
Molecular FormulaC42H63F3O9
Molecular Weight768.95 g/mol
Exact Mass768.44
IUPAC Name(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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(c5cccc(C(F)(F)F)c5)=CC[C@]43OCOCC)C2)O[C@@H](C)[C@H](OCOCC)[C@H]1OC
InChIInChI=1S/C42H63F3O9/c1-8-47-24-50-35-27(4)53-38(37(36(35)46-7)51-25-48-9-2)54-31-16-19-39(5)29(23-31)14-15-34-33(39)17-20-40(6)32(18-21-41(34,40)52-26-49-10-3)28-12-11-13-30(22-28)42(43,44)45/h11-13,18,22,27,29,31,33-38H,8-10,14-17,19-21,23-26H2,1-7H3/t27-,29+,31-,33-,34+,35-,36+,37-,38-,39-,40+,41-/m0/s1
InChIKeyBOCSGPZEGBLBHJ-FCOJLQIOSA-N
XLogP8.78
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 58.78
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'}

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

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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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane (CID 70053338) is (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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(c5cccc(C(F)(F)F)c5)=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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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 BOCSGPZEGBLBHJ-FCOJLQIOSA-N. The full InChI is InChI=1S/C42H63F3O9/c1-8-47-24-50-35-27(4)53-38(37(36(35)46-7)51-25-48-9-2)54-31-16-19-39(5)29(23-31)14-15-34-33(39)17-20-40(6)32(18-21-41(34,40)52-26-49-10-3)28-12-11-13-30(22-28)42(43,44)45/h11-13,18,22,27,29,31,33-38H,8-10,14-17,19-21,23-26H2,1-7H3/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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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 768.95 g/mol, XLogP of 8.78, 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)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-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 70053338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).