(3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene

C31H45FO4 — CID 22853856

IUPAC(3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene
SMILESCCOCO[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc(F)cc4)=CCC32OCOCC)C1
InChIInChI=1S/C31H45FO4/c1-5-33-20-35-25-13-16-29(3)23(19-25)9-12-28-27(29)14-17-30(4)26(22-7-10-24(32)11-8-22)15-18-31(28,30)36-21-34-6-2/h7-8,10-11,15,23,25,27-28H,5-6,9,12-14,16-21H2,1-4H3/t23-,25+,27+,28-,29+,30-,31?/m1/s1
InChIKeyVYBULWTUZKPNHU-HXMRWORASA-N
MW500.70 g/mol
LogP7.37
Rot. Bonds9

About (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene

(3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 22853856) has the molecular formula C31H45FO4 and a molecular weight of 500.70 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene
PubChem CID22853856
Molecular FormulaC31H45FO4
Molecular Weight500.70 g/mol
Exact Mass500.33
IUPAC Name(3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene
SMILESCCOCO[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc(F)cc4)=CCC32OCOCC)C1
InChIInChI=1S/C31H45FO4/c1-5-33-20-35-25-13-16-29(3)23(19-25)9-12-28-27(29)14-17-30(4)26(22-7-10-24(32)11-8-22)15-18-31(28,30)36-21-34-6-2/h7-8,10-11,15,23,25,27-28H,5-6,9,12-14,16-21H2,1-4H3/t23-,25+,27+,28-,29+,30-,31?/m1/s1
InChIKeyVYBULWTUZKPNHU-HXMRWORASA-N
XLogP7.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene (CID 22853856) is (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene is CCOCO[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc(F)cc4)=CCC32OCOCC)C1.
What is the InChIKey of (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is VYBULWTUZKPNHU-HXMRWORASA-N. The full InChI is InChI=1S/C31H45FO4/c1-5-33-20-35-25-13-16-29(3)23(19-25)9-12-28-27(29)14-17-30(4)26(22-7-10-24(32)11-8-22)15-18-31(28,30)36-21-34-6-2/h7-8,10-11,15,23,25,27-28H,5-6,9,12-14,16-21H2,1-4H3/t23-,25+,27+,28-,29+,30-,31?/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene?
(3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 500.70 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22853856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).