(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C26H31IO3 — CID 10792026

IUPAC(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCI)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H31IO3/c1-26-15-22(16-2-6-19(7-3-16)30-13-12-27)25-20-9-5-18(28)14-17(20)4-8-21(25)23(26)10-11-24(26)29/h2-3,5-7,9,14,21-25,28-29H,4,8,10-13,15H2,1H3/t21-,22+,23-,24-,25+,26-/m0/s1
InChIKeyQHONKVITDRPHNR-NPSPJNBXSA-N
MW518.44 g/mol
LogP5.82
Rot. Bonds4

About (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10792026) has the molecular formula C26H31IO3 and a molecular weight of 518.44 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID10792026
Molecular FormulaC26H31IO3
Molecular Weight518.44 g/mol
Exact Mass518.13
IUPAC Name(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCI)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H31IO3/c1-26-15-22(16-2-6-19(7-3-16)30-13-12-27)25-20-9-5-18(28)14-17(20)4-8-21(25)23(26)10-11-24(26)29/h2-3,5-7,9,14,21-25,28-29H,4,8,10-13,15H2,1H3/t21-,22+,23-,24-,25+,26-/m0/s1
InChIKeyQHONKVITDRPHNR-NPSPJNBXSA-N
XLogP5.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57406861
1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one
CID 67681794
N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
CID 21121480
1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea
CID 67683270
(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 11070823
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
(8S,9R,11S,13S,14S)-11-(butoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11175781
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
(8S,9R,13S,14S)-11-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 154501966
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 20657698

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 10792026) is (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](c3ccc(OCCI)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is QHONKVITDRPHNR-NPSPJNBXSA-N. The full InChI is InChI=1S/C26H31IO3/c1-26-15-22(16-2-6-19(7-3-16)30-13-12-27)25-20-9-5-18(28)14-17(20)4-8-21(25)23(26)10-11-24(26)29/h2-3,5-7,9,14,21-25,28-29H,4,8,10-13,15H2,1H3/t21-,22+,23-,24-,25+,26-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 518.44 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10792026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).