(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

C25H44N4O2 — CID 70053602

IUPAC(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
SMILESCC(NNC1=NCCCN1)[C@H]1CC[C@@]2(O)[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H44N4O2/c1-16(28-29-22-26-13-4-14-27-22)19-9-12-25(31)21-6-5-17-15-18(30)7-10-23(17,2)20(21)8-11-24(19,25)3/h16-21,28,30-31H,4-15H2,1-3H3,(H2,26,27,29)/t16?,17?,18?,19-,20+,21-,23+,24-,25-/m1/s1
InChIKeyYHTIPVNEAZUSRQ-RHQLQUPXSA-N
MW432.65 g/mol
LogP2.95
Rot. Bonds3

About (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

(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 (PubChem CID 70053602) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70053602
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC Name(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
SMILESCC(NNC1=NCCCN1)[C@H]1CC[C@@]2(O)[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H44N4O2/c1-16(28-29-22-26-13-4-14-27-22)19-9-12-25(31)21-6-5-17-15-18(30)7-10-23(17,2)20(21)8-11-24(19,25)3/h16-21,28,30-31H,4-15H2,1-3H3,(H2,26,27,29)/t16?,17?,18?,19-,20+,21-,23+,24-,25-/m1/s1
InChIKeyYHTIPVNEAZUSRQ-RHQLQUPXSA-N
XLogP2.95
TPSA88.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 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
(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,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
(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,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-[(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
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
[(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
(4R)-4-[(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]-3-methylideneoxolan-2-one
CID 90674759
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
(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87761520
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(NNC1=NCCCN1)[C@H]1CC[C@@]2(O)[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is YHTIPVNEAZUSRQ-RHQLQUPXSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-16(28-29-22-26-13-4-14-27-22)19-9-12-25(31)21-6-5-17-15-18(30)7-10-23(17,2)20(21)8-11-24(19,25)3/h16-21,28,30-31H,4-15H2,1-3H3,(H2,26,27,29)/t16?,17?,18?,19-,20+,21-,23+,24-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.65 g/mol, XLogP of 2.95, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70053602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).