[(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

C38H65N3O3 — CID 170166272

IUPAC[(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
SMILESCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](NCCc3cnc[nH]3)[C@@]2(O)C1
InChIInChI=1S/C38H65N3O3/c1-7-8-9-13-35(42)44-29-16-20-37(6)33-17-19-36(5)31(27(4)12-10-11-26(2)3)14-15-32(36)30(33)22-34(38(37,43)23-29)40-21-18-28-24-39-25-41-28/h24-27,29-34,40,43H,7-23H2,1-6H3,(H,39,41)/t27?,29-,30-,31+,32-,33-,34+,36+,37+,38-/m0/s1
InChIKeyOYSGNETZAMWPBI-XYOZOHGUSA-N
MW611.96 g/mol
LogP8.25
Rot. Bonds14

About [(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

[(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 (PubChem CID 170166272) has the molecular formula C38H65N3O3 and a molecular weight of 611.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170166272
Molecular FormulaC38H65N3O3
Molecular Weight611.96 g/mol
Exact Mass611.50
IUPAC Name[(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
SMILESCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](NCCc3cnc[nH]3)[C@@]2(O)C1
InChIInChI=1S/C38H65N3O3/c1-7-8-9-13-35(42)44-29-16-20-37(6)33-17-19-36(5)31(27(4)12-10-11-26(2)3)14-15-32(36)30(33)22-34(38(37,43)23-29)40-21-18-28-24-39-25-41-28/h24-27,29-34,40,43H,7-23H2,1-6H3,(H,39,41)/t27?,29-,30-,31+,32-,33-,34+,36+,37+,38-/m0/s1
InChIKeyOYSGNETZAMWPBI-XYOZOHGUSA-N
XLogP8.25
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.96
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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
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
[5,6-dibromo-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] tetradecanoate
CID 3446891
[(3S,5R,6S,8R,9R,10R,13S,14R,17S)-5,6-dibromo-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] heptanoate
CID 129448000
(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
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] butanoate
CID 45487927
[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 8-(3-octyloxiran-2-yl)octanoate
CID 102320309
[10,13-dimethyl-17-(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] octanoate
CID 5249247
[(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] hexadecanoate
CID 69167328
(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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](NCCc3cnc[nH]3)[C@@]2(O)C1.
What is the InChIKey of [(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?
The InChIKey is OYSGNETZAMWPBI-XYOZOHGUSA-N. The full InChI is InChI=1S/C38H65N3O3/c1-7-8-9-13-35(42)44-29-16-20-37(6)33-17-19-36(5)31(27(4)12-10-11-26(2)3)14-15-32(36)30(33)22-34(38(37,43)23-29)40-21-18-28-24-39-25-41-28/h24-27,29-34,40,43H,7-23H2,1-6H3,(H,39,41)/t27?,29-,30-,31+,32-,33-,34+,36+,37+,38-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 611.96 g/mol, XLogP of 8.25, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170166272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).