(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

C24H39N3O3 — CID 44598420

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H](NCCc4cnc[nH]4)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CCC2O
InChIInChI=1S/C24H39N3O3/c1-22-8-6-19-17(18(22)3-4-21(22)29)11-20(26-10-7-15-13-25-14-27-15)24(30)12-16(28)5-9-23(19,24)2/h13-14,16-21,26,28-30H,3-12H2,1-2H3,(H,25,27)/t16-,17-,18-,19-,20+,21?,22-,23+,24-/m0/s1
InChIKeyBHRRKXYGHHDKIU-IAAJXDCBSA-N
MW417.59 g/mol
LogP2.40
Rot. Bonds4

About (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

(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 (PubChem CID 44598420) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44598420
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H](NCCc4cnc[nH]4)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CCC2O
InChIInChI=1S/C24H39N3O3/c1-22-8-6-19-17(18(22)3-4-21(22)29)11-20(26-10-7-15-13-25-14-27-15)24(30)12-16(28)5-9-23(19,24)2/h13-14,16-21,26,28-30H,3-12H2,1-2H3,(H,25,27)/t16-,17-,18-,19-,20+,21?,22-,23+,24-/m0/s1
InChIKeyBHRRKXYGHHDKIU-IAAJXDCBSA-N
XLogP2.40
TPSA101.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
[(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,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91063939
(3S,5R,6R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 141261163
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](C[C@@H](NCCc4cnc[nH]4)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CCC2O.
What is the InChIKey of (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?
The InChIKey is BHRRKXYGHHDKIU-IAAJXDCBSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-22-8-6-19-17(18(22)3-4-21(22)29)11-20(26-10-7-15-13-25-14-27-15)24(30)12-16(28)5-9-23(19,24)2/h13-14,16-21,26,28-30H,3-12H2,1-2H3,(H,25,27)/t16-,17-,18-,19-,20+,21?,22-,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.59 g/mol, XLogP of 2.40, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44598420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).