(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C29H37FO — CID 58972037

IUPAC(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCCc1cc2c(cc1OCc1ccccc1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCF
InChIInChI=1S/C29H37FO/c1-3-21-17-26-22(18-28(21)31-19-20-7-5-4-6-8-20)9-11-25-24(26)13-15-29(2)23(14-16-30)10-12-27(25)29/h4-8,17-18,23-25,27H,3,9-16,19H2,1-2H3/t23-,24?,25?,27?,29-/m1/s1
InChIKeyJZDUBLGDBGXPCL-RQCMIIIZSA-N
MW420.61 g/mol
LogP7.66
Rot. Bonds6

About (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 58972037) has the molecular formula C29H37FO and a molecular weight of 420.61 g/mol. Its IUPAC name is (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID58972037
Molecular FormulaC29H37FO
Molecular Weight420.61 g/mol
Exact Mass420.28
IUPAC Name(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCCc1cc2c(cc1OCc1ccccc1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCF
InChIInChI=1S/C29H37FO/c1-3-21-17-26-22(18-28(21)31-19-20-7-5-4-6-8-20)9-11-25-24(26)13-15-29(2)23(14-16-30)10-12-27(25)29/h4-8,17-18,23-25,27H,3,9-16,19H2,1-2H3/t23-,24?,25?,27?,29-/m1/s1
InChIKeyJZDUBLGDBGXPCL-RQCMIIIZSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 58972037) is (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CCc1cc2c(cc1OCc1ccccc1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCF.
What is the InChIKey of (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is JZDUBLGDBGXPCL-RQCMIIIZSA-N. The full InChI is InChI=1S/C29H37FO/c1-3-21-17-26-22(18-28(21)31-19-20-7-5-4-6-8-20)9-11-25-24(26)13-15-29(2)23(14-16-30)10-12-27(25)29/h4-8,17-18,23-25,27H,3,9-16,19H2,1-2H3/t23-,24?,25?,27?,29-/m1/s1.
What are the key properties of (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 420.61 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 58972037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).