2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine

C26H41N3O4 — CID 25130668

IUPAC2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine
SMILESC[C@]12CC[C@H](OCCN=C(N)N)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccoc3)CC[C@]12O
InChIInChI=1S/C26H41N3O4/c1-23-8-5-19(33-14-12-29-22(27)28)15-17(23)3-4-21-20(23)6-9-24(2)25(30,10-11-26(21,24)31)18-7-13-32-16-18/h7,13,16-17,19-21,30-31H,3-6,8-12,14-15H2,1-2H3,(H4,27,28,29)/t17-,19+,20+,21-,23+,24-,25+,26+/m1/s1
InChIKeyYCABFVPAYNCFAQ-KDXKWHTMSA-N
MW459.63 g/mol
LogP3.28
Rot. Bonds5

About 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine

2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine (PubChem CID 25130668) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine
PubChem CID25130668
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Name2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine
SMILESC[C@]12CC[C@H](OCCN=C(N)N)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccoc3)CC[C@]12O
InChIInChI=1S/C26H41N3O4/c1-23-8-5-19(33-14-12-29-22(27)28)15-17(23)3-4-21-20(23)6-9-24(2)25(30,10-11-26(21,24)31)18-7-13-32-16-18/h7,13,16-17,19-21,30-31H,3-6,8-12,14-15H2,1-2H3,(H4,27,28,29)/t17-,19+,20+,21-,23+,24-,25+,26+/m1/s1
InChIKeyYCABFVPAYNCFAQ-KDXKWHTMSA-N
XLogP3.28
TPSA127.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine with MolForge

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Related Compounds

(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 25133713
(3S,5R,8R,9S,10S,13S,14S,17S)-3-(3-aminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22868533
(8R,9R,10S,13S,14R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 70073799
(3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67720878
(8R,9R,10S,13S,14R)-3-(2,2-diethoxyethoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 70072966
2-[2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine
CID 70075174
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 70076373
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 70076439
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70043520
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(4-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680429
(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70048660
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70076772

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine?
The IUPAC name of 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine (CID 25130668) is 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine?
The canonical SMILES for 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine is C[C@]12CC[C@H](OCCN=C(N)N)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccoc3)CC[C@]12O.
What is the InChIKey of 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine?
The InChIKey is YCABFVPAYNCFAQ-KDXKWHTMSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-23-8-5-19(33-14-12-29-22(27)28)15-17(23)3-4-21-20(23)6-9-24(2)25(30,10-11-26(21,24)31)18-7-13-32-16-18/h7,13,16-17,19-21,30-31H,3-6,8-12,14-15H2,1-2H3,(H4,27,28,29)/t17-,19+,20+,21-,23+,24-,25+,26+/m1/s1.
What are the key properties of 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine?
2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine has a molecular weight of 459.63 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine is sourced from PubChem (CID 25130668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).