(2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol

C32H57N3O2 — CID 130461626

IUPAC(2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol
SMILESCC(C)CCCC(C)[C@@H]1CCCC2C(C[C@@H](NCCc3cnc[nH]3)[C@@]3(O)C[C@@H](O)CC[C@]23C)C(C)CC1
InChIInChI=1S/C32H57N3O2/c1-22(2)8-6-9-23(3)25-10-7-11-29-28(24(4)12-13-25)18-30(34-17-15-26-20-33-21-35-26)32(37)19-27(36)14-16-31(29,32)5/h20-25,27-30,34,36-37H,6-19H2,1-5H3,(H,33,35)/t23?,24?,25-,27+,28?,29?,30-,31-,32+/m1/s1
InChIKeyZYRQCXJMOIPKKJ-RTOGWDSASA-N
MW515.83 g/mol
LogP6.51
Rot. Bonds9

About (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol

(2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol (PubChem CID 130461626) has the molecular formula C32H57N3O2 and a molecular weight of 515.83 g/mol. Its IUPAC name is (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol.

Molecular Properties

Compound Name(2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol
PubChem CID130461626
Molecular FormulaC32H57N3O2
Molecular Weight515.83 g/mol
Exact Mass515.45
IUPAC Name(2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol
SMILESCC(C)CCCC(C)[C@@H]1CCCC2C(C[C@@H](NCCc3cnc[nH]3)[C@@]3(O)C[C@@H](O)CC[C@]23C)C(C)CC1
InChIInChI=1S/C32H57N3O2/c1-22(2)8-6-9-23(3)25-10-7-11-29-28(24(4)12-13-25)18-30(34-17-15-26-20-33-21-35-26)32(37)19-27(36)14-16-31(29,32)5/h20-25,27-30,34,36-37H,6-19H2,1-5H3,(H,33,35)/t23?,24?,25-,27+,28?,29?,30-,31-,32+/m1/s1
InChIKeyZYRQCXJMOIPKKJ-RTOGWDSASA-N
XLogP6.51
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.83
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol with MolForge

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Related Compounds

(3S,5R,6R,8S,9S,10R,13S,14S)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 44598420
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexanoate
CID 170166272
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-methyl-2-(propanoylamino)butanoate
CID 174201053
ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate
CID 170167020
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-phenyl-2-(propanoylamino)propanoate
CID 174203383
2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 170168136
(3S,5R,9S,14S)-6-(3-aminopropylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 168930755
(3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 56960432
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 137441182
(8R,9S,10S,13R,14S,17R)-N-[2-(1H-imidazol-5-yl)ethyl]-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-2-amine
CID 175470512
(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 73353604
(1S,2R,5S,10S,11S,14R)-2,5,11-trimethyl-14-[(2R)-6-methylheptan-2-yl]tricyclo[8.7.0.02,7]heptadec-7-ene
CID 165392357

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol?
The IUPAC name of (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol (CID 130461626) is (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol.
What is the SMILES notation for (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol?
The canonical SMILES for (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol is CC(C)CCCC(C)[C@@H]1CCCC2C(C[C@@H](NCCc3cnc[nH]3)[C@@]3(O)C[C@@H](O)CC[C@]23C)C(C)CC1.
What is the InChIKey of (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol?
The InChIKey is ZYRQCXJMOIPKKJ-RTOGWDSASA-N. The full InChI is InChI=1S/C32H57N3O2/c1-22(2)8-6-9-23(3)25-10-7-11-29-28(24(4)12-13-25)18-30(34-17-15-26-20-33-21-35-26)32(37)19-27(36)14-16-31(29,32)5/h20-25,27-30,34,36-37H,6-19H2,1-5H3,(H,33,35)/t23?,24?,25-,27+,28?,29?,30-,31-,32+/m1/s1.
What are the key properties of (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol?
(2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol has a molecular weight of 515.83 g/mol, XLogP of 6.51, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R,8R,14R)-8-[2-(1H-imidazol-5-yl)ethylamino]-2,11-dimethyl-14-(6-methylheptan-2-yl)tricyclo[8.7.0.02,7]heptadecane-5,7-diol is sourced from PubChem (CID 130461626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).