3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C23H31IO2 — CID 163646729

IUPAC3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC12C(O)CCC1C1CCc3cc(OC4CCCC4)ccc3C1CC2I
InChIInChI=1S/C23H31IO2/c1-23-20(10-11-22(23)25)18-8-6-14-12-16(26-15-4-2-3-5-15)7-9-17(14)19(18)13-21(23)24/h7,9,12,15,18-22,25H,2-6,8,10-11,13H2,1H3
InChIKeyIIVSPSBPJJYCBS-UHFFFAOYSA-N
MW466.40 g/mol
LogP5.64
Rot. Bonds2

About 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 163646729) has the molecular formula C23H31IO2 and a molecular weight of 466.40 g/mol. Its IUPAC name is 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID163646729
Molecular FormulaC23H31IO2
Molecular Weight466.40 g/mol
Exact Mass466.14
IUPAC Name3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC12C(O)CCC1C1CCc3cc(OC4CCCC4)ccc3C1CC2I
InChIInChI=1S/C23H31IO2/c1-23-20(10-11-22(23)25)18-8-6-14-12-16(26-15-4-2-3-5-15)7-9-17(14)19(18)13-21(23)24/h7,9,12,15,18-22,25H,2-6,8,10-11,13H2,1H3
InChIKeyIIVSPSBPJJYCBS-UHFFFAOYSA-N
XLogP5.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.40
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 163646729) is 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CC12C(O)CCC1C1CCc3cc(OC4CCCC4)ccc3C1CC2I.
What is the InChIKey of 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is IIVSPSBPJJYCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31IO2/c1-23-20(10-11-22(23)25)18-8-6-14-12-16(26-15-4-2-3-5-15)7-9-17(14)19(18)13-21(23)24/h7,9,12,15,18-22,25H,2-6,8,10-11,13H2,1H3.
What are the key properties of 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 466.40 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyloxy-12-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 163646729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).