6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid

C25H36N4O3 — CID 70132629

IUPAC6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid
SMILESC[C@]12C[C@H](CCCCCC(=O)O)C3=C4CCC(=NN=C(N)N)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C25H36N4O3/c1-25-14-16(5-3-2-4-6-22(31)32)23-18-10-8-17(28-29-24(26)27)13-15(18)7-9-19(23)20(25)11-12-21(25)30/h13,16,19-20H,2-12,14H2,1H3,(H,31,32)(H4,26,27,29)/t16-,19-,20-,25-/m0/s1
InChIKeyFOQZAILOYGLLOE-ZCGKIOINSA-N
MW440.59 g/mol
LogP4.08
Rot. Bonds7

About 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid

6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid (PubChem CID 70132629) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid
PubChem CID70132629
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid
SMILESC[C@]12C[C@H](CCCCCC(=O)O)C3=C4CCC(=NN=C(N)N)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C25H36N4O3/c1-25-14-16(5-3-2-4-6-22(31)32)23-18-10-8-17(28-29-24(26)27)13-15(18)7-9-19(23)20(25)11-12-21(25)30/h13,16,19-20H,2-12,14H2,1H3,(H,31,32)(H4,26,27,29)/t16-,19-,20-,25-/m0/s1
InChIKeyFOQZAILOYGLLOE-ZCGKIOINSA-N
XLogP4.08
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid?
The IUPAC name of 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid (CID 70132629) is 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid.
What is the SMILES notation for 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid?
The canonical SMILES for 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid is C[C@]12C[C@H](CCCCCC(=O)O)C3=C4CCC(=NN=C(N)N)C=C4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid?
The InChIKey is FOQZAILOYGLLOE-ZCGKIOINSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-25-14-16(5-3-2-4-6-22(31)32)23-18-10-8-17(28-29-24(26)27)13-15(18)7-9-19(23)20(25)11-12-21(25)30/h13,16,19-20H,2-12,14H2,1H3,(H,31,32)(H4,26,27,29)/t16-,19-,20-,25-/m0/s1.
What are the key properties of 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid?
6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid has a molecular weight of 440.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid is sourced from PubChem (CID 70132629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).