[(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate

C28H49O6P — CID 155089173

IUPAC[(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H49O6P/c1-19(7-6-14-26(2,3)29)23-10-11-24-22-9-8-20-17-21(33-18-34-35(30,31)32)12-15-27(20,4)25(22)13-16-28(23,24)5/h8,19,21-25,29H,6-7,9-18H2,1-5H3,(H2,30,31,32)/t19-,21+,22?,23-,24+,25+,27+,28-/m1/s1
InChIKeyLYDMLCCBZBATNV-AAMLSXOSSA-N
MW512.67 g/mol
LogP6.59
Rot. Bonds9

About [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate

[(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate (PubChem CID 155089173) has the molecular formula C28H49O6P and a molecular weight of 512.67 g/mol. Its IUPAC name is [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate
PubChem CID155089173
Molecular FormulaC28H49O6P
Molecular Weight512.67 g/mol
Exact Mass512.33
IUPAC Name[(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H49O6P/c1-19(7-6-14-26(2,3)29)23-10-11-24-22-9-8-20-17-21(33-18-34-35(30,31)32)12-15-27(20,4)25(22)13-16-28(23,24)5/h8,19,21-25,29H,6-7,9-18H2,1-5H3,(H2,30,31,32)/t19-,21+,22?,23-,24+,25+,27+,28-/m1/s1
InChIKeyLYDMLCCBZBATNV-AAMLSXOSSA-N
XLogP6.59
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate 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

(6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 172575127
[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxypropyl] dihydrogen phosphate
CID 10187200
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 175310461
[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphono hydrogen phosphate
CID 11969878
[(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] diethyl phosphate
CID 164685611
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide
CID 157374627
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155089156
2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 99574416
2-[[(3S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 148672356
(8S,9S,10R,13R,14S,17R)-3-ethoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22808668
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 163452773

Frequently Asked Questions

What is the IUPAC name of [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate?
The IUPAC name of [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate (CID 155089173) is [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate.
What is the SMILES notation for [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate?
The canonical SMILES for [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate?
The InChIKey is LYDMLCCBZBATNV-AAMLSXOSSA-N. The full InChI is InChI=1S/C28H49O6P/c1-19(7-6-14-26(2,3)29)23-10-11-24-22-9-8-20-17-21(33-18-34-35(30,31)32)12-15-27(20,4)25(22)13-16-28(23,24)5/h8,19,21-25,29H,6-7,9-18H2,1-5H3,(H2,30,31,32)/t19-,21+,22?,23-,24+,25+,27+,28-/m1/s1.
What are the key properties of [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate?
[(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate has a molecular weight of 512.67 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 155089173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).