[(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate

C22H30BrIO4 — CID 154361690

IUPAC[(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
SMILESC[C@]12CC[C@H](OC=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](Br)[C@]2(O)C(=O)CI
InChIInChI=1S/C22H30BrIO4/c1-20-7-5-14(28-12-25)9-13(20)3-4-15-16(20)6-8-21(2)17(15)10-18(23)22(21,27)19(26)11-24/h3,12,14-18,27H,4-11H2,1-2H3/t14-,15+,16-,17-,18-,20-,21-,22-/m0/s1
InChIKeyCGQZACCGQQXSDT-BCJMKXOLSA-N
MW565.29 g/mol
LogP4.60
Rot. Bonds4

About [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate

[(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate (PubChem CID 154361690) has the molecular formula C22H30BrIO4 and a molecular weight of 565.29 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
PubChem CID154361690
Molecular FormulaC22H30BrIO4
Molecular Weight565.29 g/mol
Exact Mass564.04
IUPAC Name[(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
SMILESC[C@]12CC[C@H](OC=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](Br)[C@]2(O)C(=O)CI
InChIInChI=1S/C22H30BrIO4/c1-20-7-5-14(28-12-25)9-13(20)3-4-15-16(20)6-8-21(2)17(15)10-18(23)22(21,27)19(26)11-24/h3,12,14-18,27H,4-11H2,1-2H3/t14-,15+,16-,17-,18-,20-,21-,22-/m0/s1
InChIKeyCGQZACCGQQXSDT-BCJMKXOLSA-N
XLogP4.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.29
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 88815795
[(8R,9S,10R,13S,14S,17R)-17-bromo-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91146888
[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70516970
[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 141473082
[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7091660
1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 165353238
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 172677835
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate (CID 154361690) is [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate is C[C@]12CC[C@H](OC=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](Br)[C@]2(O)C(=O)CI.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate?
The InChIKey is CGQZACCGQQXSDT-BCJMKXOLSA-N. The full InChI is InChI=1S/C22H30BrIO4/c1-20-7-5-14(28-12-25)9-13(20)3-4-15-16(20)6-8-21(2)17(15)10-18(23)22(21,27)19(26)11-24/h3,12,14-18,27H,4-11H2,1-2H3/t14-,15+,16-,17-,18-,20-,21-,22-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate?
[(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate has a molecular weight of 565.29 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate is sourced from PubChem (CID 154361690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).