4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid

C23H34N2O4 — CID 124833626

IUPAC4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid
SMILESC[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\NC(=O)CCC(=O)O)CC[C@H]12
InChIInChI=1S/C23H34N2O4/c1-22-11-9-15(26)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)24-25-20(27)7-8-21(28)29/h3,15-18,26H,4-13H2,1-2H3,(H,25,27)(H,28,29)/b24-19-/t15-,16-,17-,18-,22+,23+/m1/s1
InChIKeyJQDSGLIUUVQLER-REKISKIESA-N
MW402.54 g/mol
LogP3.65
Rot. Bonds4

About 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid

4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid (PubChem CID 124833626) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid
PubChem CID124833626
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid
SMILESC[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\NC(=O)CCC(=O)O)CC[C@H]12
InChIInChI=1S/C23H34N2O4/c1-22-11-9-15(26)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)24-25-20(27)7-8-21(28)29/h3,15-18,26H,4-13H2,1-2H3,(H,25,27)(H,28,29)/b24-19-/t15-,16-,17-,18-,22+,23+/m1/s1
InChIKeyJQDSGLIUUVQLER-REKISKIESA-N
XLogP3.65
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S,10R,13S,17E)-10,13-dimethyl-17-(methylhydrazinylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71289828
N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 171157239
(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
(17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 13085471
(3S,8R,10R,13S,17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 139332931
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 57025359
3-cyano-3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 70636247
(3Z)-3-cyano-3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 70635628

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid (CID 124833626) is 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid is C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\NC(=O)CCC(=O)O)CC[C@H]12.
What is the InChIKey of 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid?
The InChIKey is JQDSGLIUUVQLER-REKISKIESA-N. The full InChI is InChI=1S/C23H34N2O4/c1-22-11-9-15(26)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)24-25-20(27)7-8-21(28)29/h3,15-18,26H,4-13H2,1-2H3,(H,25,27)(H,28,29)/b24-19-/t15-,16-,17-,18-,22+,23+/m1/s1.
What are the key properties of 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid?
4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 402.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 124833626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).