(3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

C25H44N4O2 — CID 22869490

IUPAC(3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCNNC3=NCCN3)CC[C@]12O
InChIInChI=1S/C25H44N4O2/c1-23-10-8-19(30)16-18(23)5-6-21-20(23)9-11-24(2)17(7-12-25(21,24)31)4-3-13-28-29-22-26-14-15-27-22/h17-21,28,30-31H,3-16H2,1-2H3,(H2,26,27,29)/t17-,18+,19-,20-,21+,23-,24+,25-/m0/s1
InChIKeyHKTBQLNFTKGVOW-BPIGZEMDSA-N
MW432.65 g/mol
LogP2.95
Rot. Bonds5

About (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

(3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (PubChem CID 22869490) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
PubChem CID22869490
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC Name(3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCNNC3=NCCN3)CC[C@]12O
InChIInChI=1S/C25H44N4O2/c1-23-10-8-19(30)16-18(23)5-6-21-20(23)9-11-24(2)17(7-12-25(21,24)31)4-3-13-28-29-22-26-14-15-27-22/h17-21,28,30-31H,3-16H2,1-2H3,(H2,26,27,29)/t17-,18+,19-,20-,21+,23-,24+,25-/m0/s1
InChIKeyHKTBQLNFTKGVOW-BPIGZEMDSA-N
XLogP2.95
TPSA88.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol with MolForge

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Related Compounds

(8R,9R,10S,13R,14R)-17-[[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 67706131
(8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70053602
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,3Z)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)prop-1-enyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70045195
2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 70047907
(3S,5R,10S,13R,14S,17S)-10,13-dimethyl-17-(3H-pyrrol-5-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 157478076
2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylamino]guanidine;hydrochloride
CID 70686674
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(3Z)-3-(2-aminoethoxyimino)propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70697079
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[[2-(dimethylamino)ethoxy-methylamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;oxalic acid
CID 70692993
(8R,9R,10S,13R,14R)-17-methanehydrazonoyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70048853
(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 67747988
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(E)-3-(dimethylamino)propoxyiminomethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 10812101
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (CID 22869490) is (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCNNC3=NCCN3)CC[C@]12O.
What is the InChIKey of (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is HKTBQLNFTKGVOW-BPIGZEMDSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-23-10-8-19(30)16-18(23)5-6-21-20(23)9-11-24(2)17(7-12-25(21,24)31)4-3-13-28-29-22-26-14-15-27-22/h17-21,28,30-31H,3-16H2,1-2H3,(H2,26,27,29)/t17-,18+,19-,20-,21+,23-,24+,25-/m0/s1.
What are the key properties of (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 432.65 g/mol, XLogP of 2.95, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 22869490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).