(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol

C45H64F2O5 — CID 54211070

IUPAC(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H64F2O5/c1-7-49-31(2)52-42(3,4)45(46,47)25-22-34(28-48)38-20-21-39-37-19-18-35-26-36(50-29-32-14-10-8-11-15-32)27-41(51-30-33-16-12-9-13-17-33)44(35,6)40(37)23-24-43(38,39)5/h8-18,31,34,36-41,48H,7,19-30H2,1-6H3/t31?,34-,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1
InChIKeyPVZIGMSSQUQFCO-YCKQQOHRSA-N
MW723.00 g/mol
LogP10.55
Rot. Bonds16

About (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol

(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol (PubChem CID 54211070) has the molecular formula C45H64F2O5 and a molecular weight of 723.00 g/mol. Its IUPAC name is (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol
PubChem CID54211070
Molecular FormulaC45H64F2O5
Molecular Weight723.00 g/mol
Exact Mass722.47
IUPAC Name(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H64F2O5/c1-7-49-31(2)52-42(3,4)45(46,47)25-22-34(28-48)38-20-21-39-37-19-18-35-26-36(50-29-32-14-10-8-11-15-32)27-41(51-30-33-16-12-9-13-17-33)44(35,6)40(37)23-24-43(38,39)5/h8-18,31,34,36-41,48H,7,19-30H2,1-6H3/t31?,34-,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1
InChIKeyPVZIGMSSQUQFCO-YCKQQOHRSA-N
XLogP10.55
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol?
The IUPAC name of (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol (CID 54211070) is (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol.
What is the SMILES notation for (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol?
The canonical SMILES for (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol is CCOC(C)OC(C)(C)C(F)(F)CC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol?
The InChIKey is PVZIGMSSQUQFCO-YCKQQOHRSA-N. The full InChI is InChI=1S/C45H64F2O5/c1-7-49-31(2)52-42(3,4)45(46,47)25-22-34(28-48)38-20-21-39-37-19-18-35-26-36(50-29-32-14-10-8-11-15-32)27-41(51-30-33-16-12-9-13-17-33)44(35,6)40(37)23-24-43(38,39)5/h8-18,31,34,36-41,48H,7,19-30H2,1-6H3/t31?,34-,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1.
What are the key properties of (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol?
(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol has a molecular weight of 723.00 g/mol, XLogP of 10.55, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol is sourced from PubChem (CID 54211070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).