(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

C27H48N2O7 — CID 70692993

IUPAC(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
SMILESCN(C)CCON(C)C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)C(=O)O
InChIInChI=1S/C25H46N2O3.C2H2O4/c1-23-11-9-20(28)16-18(23)6-7-22-21(23)10-12-24(2)19(8-13-25(22,24)29)17-27(5)30-15-14-26(3)4;3-1(4)2(5)6/h18-22,28-29H,6-17H2,1-5H3;(H,3,4)(H,5,6)/t18-,19-,20+,21+,22-,23+,24-,25+;/m1./s1
InChIKeyNMJHYNCDMDXARD-ZJIMLRMNSA-N
MW512.69 g/mol
LogP2.70
Rot. Bonds6

About (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

(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 (PubChem CID 70692993) has the molecular formula C27H48N2O7 and a molecular weight of 512.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70692993
Molecular FormulaC27H48N2O7
Molecular Weight512.69 g/mol
Exact Mass512.35
IUPAC Name(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
SMILESCN(C)CCON(C)C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)C(=O)O
InChIInChI=1S/C25H46N2O3.C2H2O4/c1-23-11-9-20(28)16-18(23)6-7-22-21(23)10-12-24(2)19(8-13-25(22,24)29)17-27(5)30-15-14-26(3)4;3-1(4)2(5)6/h18-22,28-29H,6-17H2,1-5H3;(H,3,4)(H,5,6)/t18-,19-,20+,21+,22-,23+,24-,25+;/m1./s1
InChIKeyNMJHYNCDMDXARD-ZJIMLRMNSA-N
XLogP2.70
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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-[(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
(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
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
[(E)-[(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]methylideneamino]urea
CID 70688769
(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,9R,10S,13R,14R)-17-[2-(dimethylamino)ethoxyamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 57206198
(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
(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
(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70045417

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCON(C)C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is NMJHYNCDMDXARD-ZJIMLRMNSA-N. The full InChI is InChI=1S/C25H46N2O3.C2H2O4/c1-23-11-9-20(28)16-18(23)6-7-22-21(23)10-12-24(2)19(8-13-25(22,24)29)17-27(5)30-15-14-26(3)4;3-1(4)2(5)6/h18-22,28-29H,6-17H2,1-5H3;(H,3,4)(H,5,6)/t18-,19-,20+,21+,22-,23+,24-,25+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 512.69 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70692993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).