(3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol

C26H40N4O2 — CID 67648627

IUPAC(3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
SMILESCC(C=NNc1ncc[nH]1)=C[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@]32O)C1
InChIInChI=1S/C26H40N4O2/c1-18(17-29-30-22-27-13-14-28-22)15-25(31)12-11-24(3)19(16-25)5-6-21-20(24)7-10-23(2)8-4-9-26(21,23)32/h13-15,17,19-21,31-32H,4-12,16H2,1-3H3,(H2,27,28,30)/t19-,20+,21-,23+,24+,25-,26+/m1/s1
InChIKeyXYRZAHZYBZJEAO-ORVNRVHKSA-N
MW440.63 g/mol
LogP5.03
Rot. Bonds4

About (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol

(3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol (PubChem CID 67648627) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
PubChem CID67648627
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name(3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
SMILESCC(C=NNc1ncc[nH]1)=C[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@]32O)C1
InChIInChI=1S/C26H40N4O2/c1-18(17-29-30-22-27-13-14-28-22)15-25(31)12-11-24(3)19(16-25)5-6-21-20(24)7-10-23(2)8-4-9-26(21,23)32/h13-15,17,19-21,31-32H,4-12,16H2,1-3H3,(H2,27,28,30)/t19-,20+,21-,23+,24+,25-,26+/m1/s1
InChIKeyXYRZAHZYBZJEAO-ORVNRVHKSA-N
XLogP5.03
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol with MolForge

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Related Compounds

1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine
CID 176533305
N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,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]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide
CID 139668837
(5S,8R,9R,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868003
(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7052722
(5S,8R,9R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868004
9-[(1H-imidazol-2-ylhydrazinylidene)methyl]spiro[5.5]undecan-3-ol
CID 70059457
N-(1-methylcyclobutyl)-1H-imidazol-2-amine
CID 106580380
(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 57237928
(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
N-(1H-imidazol-2-yl)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112524400
(3R,5S,8R,9S,10S,13S,14S)-17-(hydroxyiminomethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154258411
N-(1H-imidazol-2-yl)ethanethioamide
CID 54241450

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol (CID 67648627) is (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol is CC(C=NNc1ncc[nH]1)=C[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@]32O)C1.
What is the InChIKey of (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is XYRZAHZYBZJEAO-ORVNRVHKSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-18(17-29-30-22-27-13-14-28-22)15-25(31)12-11-24(3)19(16-25)5-6-21-20(24)7-10-23(2)8-4-9-26(21,23)32/h13-15,17,19-21,31-32H,4-12,16H2,1-3H3,(H2,27,28,30)/t19-,20+,21-,23+,24+,25-,26+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
(3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 440.63 g/mol, XLogP of 5.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13S,14S)-3-[3-(1H-imidazol-2-ylhydrazinylidene)-2-methylprop-1-enyl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 67648627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).