(2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane

C25H41IO2 — CID 11944658

IUPAC(2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC[C@]12CC[C@H](O[C@@H]3CCCCO3)C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](CI)CC[C@@H]12
InChIInChI=1S/C25H41IO2/c1-24-12-10-19(28-23-5-3-4-14-27-23)15-17(24)6-8-20-21-9-7-18(16-26)25(21,2)13-11-22(20)24/h17-23H,3-16H2,1-2H3/t17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1
InChIKeyVJCWEUYDXCVIJK-VGNRAECFSA-N
MW500.51 g/mol
LogP6.99
Rot. Bonds3

About (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane

(2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane (PubChem CID 11944658) has the molecular formula C25H41IO2 and a molecular weight of 500.51 g/mol. Its IUPAC name is (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane.

Molecular Properties

Compound Name(2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
PubChem CID11944658
Molecular FormulaC25H41IO2
Molecular Weight500.51 g/mol
Exact Mass500.22
IUPAC Name(2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC[C@]12CC[C@H](O[C@@H]3CCCCO3)C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](CI)CC[C@@H]12
InChIInChI=1S/C25H41IO2/c1-24-12-10-19(28-23-5-3-4-14-27-23)15-17(24)6-8-20-21-9-7-18(16-26)25(21,2)13-11-22(20)24/h17-23H,3-16H2,1-2H3/t17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1
InChIKeyVJCWEUYDXCVIJK-VGNRAECFSA-N
XLogP6.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane 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

[(3S,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 124902442
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11872562
(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900291
[(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate
CID 124902030
[(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11903250
[2-[(3S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] prop-2-enoate
CID 11944643
(2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile
CID 99571188
[(3R,5R,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91750607
bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 130339076
2,18-dimethyl-17-(oxan-2-yloxy)-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
CID 172641233
(8S,9S,10S,13R,14S,17R)-17-(2-iodoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54200589
2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid
CID 57363803

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The IUPAC name of (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane (CID 11944658) is (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane.
What is the SMILES notation for (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The canonical SMILES for (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane is C[C@]12CC[C@H](O[C@@H]3CCCCO3)C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](CI)CC[C@@H]12.
What is the InChIKey of (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The InChIKey is VJCWEUYDXCVIJK-VGNRAECFSA-N. The full InChI is InChI=1S/C25H41IO2/c1-24-12-10-19(28-23-5-3-4-14-27-23)15-17(24)6-8-20-21-9-7-18(16-26)25(21,2)13-11-22(20)24/h17-23H,3-16H2,1-2H3/t17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1.
What are the key properties of (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
(2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane has a molecular weight of 500.51 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane is sourced from PubChem (CID 11944658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).