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

C28H44NO2+ — CID 2054682

IUPAC[(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
SMILESC[C@@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]([NH2+]C[C@H](O)COc3ccccc3)CC[C@H]12
InChIInChI=1S/C28H43NO2/c1-27-16-7-6-8-20(27)11-12-23-24-13-14-26(28(24,2)17-15-25(23)27)29-18-21(30)19-31-22-9-4-3-5-10-22/h3-5,9-10,20-21,23-26,29-30H,6-8,11-19H2,1-2H3/p+1/t20-,21+,23-,24-,25-,26+,27-,28+/m1/s1
InChIKeyULILXULMDVDQAM-VMOHLRILSA-O
MW426.67 g/mol
LogP4.79
Rot. Bonds6

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

[(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium (PubChem CID 2054682) has the molecular formula C28H44NO2+ and a molecular weight of 426.67 g/mol. Its IUPAC name is [(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium.

Molecular Properties

Compound Name[(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
PubChem CID2054682
Molecular FormulaC28H44NO2+
Molecular Weight426.67 g/mol
Exact Mass426.34
IUPAC Name[(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
SMILESC[C@@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]([NH2+]C[C@H](O)COc3ccccc3)CC[C@H]12
InChIInChI=1S/C28H43NO2/c1-27-16-7-6-8-20(27)11-12-23-24-13-14-26(28(24,2)17-15-25(23)27)29-18-21(30)19-31-22-9-4-3-5-10-22/h3-5,9-10,20-21,23-26,29-30H,6-8,11-19H2,1-2H3/p+1/t20-,21+,23-,24-,25-,26+,27-,28+/m1/s1
InChIKeyULILXULMDVDQAM-VMOHLRILSA-O
XLogP4.79
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.67
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
CID 11874351
(2S)-1-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]-3-phenoxypropan-2-ol
CID 99565241
[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol
CID 57002198
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
CID 73384877
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
(5R,8R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867647
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187
O-[(8R,9S,10S,13S,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-16-yl] benzenecarbothioate
CID 154108719
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
(8R,9R,10S,13S,14S)-17-(2-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57143303
(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide
CID 173354011

Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium?
The IUPAC name of [(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium (CID 2054682) is [(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium.
What is the SMILES notation for [(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium?
The canonical SMILES for [(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium is C[C@@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]([NH2+]C[C@H](O)COc3ccccc3)CC[C@H]12.
What is the InChIKey of [(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium?
The InChIKey is ULILXULMDVDQAM-VMOHLRILSA-O. The full InChI is InChI=1S/C28H43NO2/c1-27-16-7-6-8-20(27)11-12-23-24-13-14-26(28(24,2)17-15-25(23)27)29-18-21(30)19-31-22-9-4-3-5-10-22/h3-5,9-10,20-21,23-26,29-30H,6-8,11-19H2,1-2H3/p+1/t20-,21+,23-,24-,25-,26+,27-,28+/m1/s1.
What are the key properties of [(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium?
[(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium has a molecular weight of 426.67 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-[(2S)-2-hydroxy-3-phenoxypropyl]azanium is sourced from PubChem (CID 2054682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).