(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

C28H43NO2 — CID 99565241

IUPAC(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
SMILESC[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC[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/t20-,21-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyULILXULMDVDQAM-HBPNSXOPSA-N
MW425.66 g/mol
LogP5.82
Rot. Bonds6

About (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

(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 (PubChem CID 99565241) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99565241
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name(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
SMILESC[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC[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/t20-,21-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyULILXULMDVDQAM-HBPNSXOPSA-N
XLogP5.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

[(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
[(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
1-[(2,2-dimethylcyclohexyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 79870605
4-[2-[[(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]ethyl]benzenesulfonamide
CID 54476820
(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
2-[[(5S,8S,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]iminomethyl]phenol
CID 162906862
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
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
(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]phenanthrene;hydrate
CID 174872593
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC[C@H](O)COc3ccccc3)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ULILXULMDVDQAM-HBPNSXOPSA-N. 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/t20-,21-,23-,24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.66 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99565241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).