(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate

C25H25I3O3 — CID 21014851

IUPAC(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate
SMILESCC12CCC3c4ccc(OC(=O)c5cc(I)c(I)c(I)c5)cc4CCC3C1CCC2O
InChIInChI=1S/C25H25I3O3/c1-25-9-8-17-16-5-3-15(31-24(30)14-11-20(26)23(28)21(27)12-14)10-13(16)2-4-18(17)19(25)6-7-22(25)29/h3,5,10-12,17-19,22,29H,2,4,6-9H2,1H3
InChIKeyDIMWNGPXJDROPM-UHFFFAOYSA-N
MW754.18 g/mol
LogP6.94
Rot. Bonds2

About (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate

(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate (PubChem CID 21014851) has the molecular formula C25H25I3O3 and a molecular weight of 754.18 g/mol. Its IUPAC name is (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate.

Molecular Properties

Compound Name(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate
PubChem CID21014851
Molecular FormulaC25H25I3O3
Molecular Weight754.18 g/mol
Exact Mass753.89
IUPAC Name(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate
SMILESCC12CCC3c4ccc(OC(=O)c5cc(I)c(I)c(I)c5)cc4CCC3C1CCC2O
InChIInChI=1S/C25H25I3O3/c1-25-9-8-17-16-5-3-15(31-24(30)14-11-20(26)23(28)21(27)12-14)10-13(16)2-4-18(17)19(25)6-7-22(25)29/h3,5,10-12,17-19,22,29H,2,4,6-9H2,1H3
InChIKeyDIMWNGPXJDROPM-UHFFFAOYSA-N
XLogP6.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.18
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Estradiol Benzoate
CID 222757
Estradiol Acetate
CID 9818306
3-(Benzoyloxy)estra-1,3,5(10)-trien-17-one
CID 15818351
Estradiol, diheptanoate
CID 165688
(17-Hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) benzoate
CID 3262
17beta-Estradiol benzoate
CID 66420
4-[(11s,15r)-4,4,7,7-Tetramethyl-16-Oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-Trien-11-Yl]benzoic Acid
CID 118796352
alpha-Estradiol 3-benzoate
CID 5767
Equilin benzoate
CID 111132
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11132151
beta-Estradiol dibenzoate
CID 22796092
Dtxcid9031486
CID 17273

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate?
The IUPAC name of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate (CID 21014851) is (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate.
What is the SMILES notation for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate?
The canonical SMILES for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate is CC12CCC3c4ccc(OC(=O)c5cc(I)c(I)c(I)c5)cc4CCC3C1CCC2O.
What is the InChIKey of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate?
The InChIKey is DIMWNGPXJDROPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25I3O3/c1-25-9-8-17-16-5-3-15(31-24(30)14-11-20(26)23(28)21(27)12-14)10-13(16)2-4-18(17)19(25)6-7-22(25)29/h3,5,10-12,17-19,22,29H,2,4,6-9H2,1H3.
What are the key properties of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate?
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate has a molecular weight of 754.18 g/mol, XLogP of 6.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate is sourced from PubChem (CID 21014851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).