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

C45H62OP+ — CID 10033002

IUPAC[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[P+](c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H62OP/c1-33(2)16-15-17-34(3)41-26-27-42-40-25-24-35-32-36(28-30-44(35,4)43(40)29-31-45(41,42)5)46-47(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-14,18-23,33-36,40-43H,15-17,24-32H2,1-5H3/q+1/t34-,35+,36+,40+,41-,42+,43+,44+,45-/m1/s1
InChIKeyHVDUVGUMJUMNKN-NDYVRCMPSA-N
MW649.96 g/mol
LogP11.40
Rot. Bonds10

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

[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium (PubChem CID 10033002) has the molecular formula C45H62OP+ and a molecular weight of 649.96 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium
PubChem CID10033002
Molecular FormulaC45H62OP+
Molecular Weight649.96 g/mol
Exact Mass649.45
IUPAC Name[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[P+](c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H62OP/c1-33(2)16-15-17-34(3)41-26-27-42-40-25-24-35-32-36(28-30-44(35,4)43(40)29-31-45(41,42)5)46-47(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-14,18-23,33-36,40-43H,15-17,24-32H2,1-5H3/q+1/t34-,35+,36+,40+,41-,42+,43+,44+,45-/m1/s1
InChIKeyHVDUVGUMJUMNKN-NDYVRCMPSA-N
XLogP11.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.96
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 129265240
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 11070582
2-[2-[2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethanol
CID 172870285
3-[[(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol
CID 69003250
(3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101367547
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-octoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 170427414
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
CID 10983949
(3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101367549
[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 99571551
(2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11072833
(2R,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11115458

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium?
The IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium (CID 10033002) is [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium?
The canonical SMILES for [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[P+](c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium?
The InChIKey is HVDUVGUMJUMNKN-NDYVRCMPSA-N. The full InChI is InChI=1S/C45H62OP/c1-33(2)16-15-17-34(3)41-26-27-42-40-25-24-35-32-36(28-30-44(35,4)43(40)29-31-45(41,42)5)46-47(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-14,18-23,33-36,40-43H,15-17,24-32H2,1-5H3/q+1/t34-,35+,36+,40+,41-,42+,43+,44+,45-/m1/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium?
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium has a molecular weight of 649.96 g/mol, XLogP of 11.40, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium is sourced from PubChem (CID 10033002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).