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

C26H46N2O2 — CID 134319335

IUPAC(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCC(=O)NN)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C26H46N2O2/c1-5-17-19-8-6-7-14-25(19,3)21-13-15-26(4)18(16(2)9-12-22(29)28-27)10-11-20(26)23(21)24(17)30/h16-21,23-24,30H,5-15,27H2,1-4H3,(H,28,29)/t16-,17-,18?,19+,20?,21?,23?,24?,25+,26-/m1/s1
InChIKeyKVTBSFZSSJHPOE-NKJIHJFOSA-N
MW418.67 g/mol
LogP5.05
Rot. Bonds5

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

(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide (PubChem CID 134319335) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide.

Molecular Properties

Compound Name(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide
PubChem CID134319335
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCC(=O)NN)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C26H46N2O2/c1-5-17-19-8-6-7-14-25(19,3)21-13-15-26(4)18(16(2)9-12-22(29)28-27)10-11-20(26)23(21)24(17)30/h16-21,23-24,30H,5-15,27H2,1-4H3,(H,28,29)/t16-,17-,18?,19+,20?,21?,23?,24?,25+,26-/m1/s1
InChIKeyKVTBSFZSSJHPOE-NKJIHJFOSA-N
XLogP5.05
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(6R)-6-[(6R,7R,10S,13R,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
CID 177343204
[[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methylphosphonic acid
CID 134319494
[(4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]urea
CID 145177721
(5S,6R,7R,10S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 118549165
(6R,7R,8S,9S,14S)-6-ethyl-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142450718
ethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158117572
ethyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11396723
(5R)-5-[(3R,5S,6R,7S,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 160977220
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121428866
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130449914
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 129126625
(5R)-5-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 134214576

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide?
The IUPAC name of (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide (CID 134319335) is (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide.
What is the SMILES notation for (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide?
The canonical SMILES for (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide is CC[C@H]1C(O)C2C3CCC([C@H](C)CCC(=O)NN)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide?
The InChIKey is KVTBSFZSSJHPOE-NKJIHJFOSA-N. The full InChI is InChI=1S/C26H46N2O2/c1-5-17-19-8-6-7-14-25(19,3)21-13-15-26(4)18(16(2)9-12-22(29)28-27)10-11-20(26)23(21)24(17)30/h16-21,23-24,30H,5-15,27H2,1-4H3,(H,28,29)/t16-,17-,18?,19+,20?,21?,23?,24?,25+,26-/m1/s1.
What are the key properties of (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide?
(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide has a molecular weight of 418.67 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide is sourced from PubChem (CID 134319335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).