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

C26H41N3O3 — CID 70075174

IUPAC2-[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
SMILESC[C@]12CC[C@H](OCCN=C(N)N)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC[C@]12O
InChIInChI=1S/C26H41N3O3/c1-24-9-5-19(32-14-12-29-23(27)28)15-18(24)3-4-22-21(24)6-10-25(2)20(7-11-26(22,25)30)17-8-13-31-16-17/h8,13,16,18-22,30H,3-7,9-12,14-15H2,1-2H3,(H4,27,28,29)/t18-,19+,20-,21+,22-,24+,25-,26+/m1/s1
InChIKeyHWERHLTUHNDHIH-IUZMMDMLSA-N
MW443.63 g/mol
LogP4.18
Rot. Bonds5

About 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

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 (PubChem CID 70075174) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID70075174
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name2-[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
SMILESC[C@]12CC[C@H](OCCN=C(N)N)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC[C@]12O
InChIInChI=1S/C26H41N3O3/c1-24-9-5-19(32-14-12-29-23(27)28)15-18(24)3-4-22-21(24)6-10-25(2)20(7-11-26(22,25)30)17-8-13-31-16-17/h8,13,16,18-22,30H,3-7,9-12,14-15H2,1-2H3,(H4,27,28,29)/t18-,19+,20-,21+,22-,24+,25-,26+/m1/s1
InChIKeyHWERHLTUHNDHIH-IUZMMDMLSA-N
XLogP4.18
TPSA107.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,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 with MolForge

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Related Compounds

(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
(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-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70046049
(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
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
(5S,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 67810665
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70044368
ethyl [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl carbonate
CID 58392949
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] carbamate
CID 141476515
(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
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopropoxy)-14-hydroxy-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 70092552
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H](OCCN=C(N)N)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC[C@]12O.
What is the InChIKey of 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?
The InChIKey is HWERHLTUHNDHIH-IUZMMDMLSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-24-9-5-19(32-14-12-29-23(27)28)15-18(24)3-4-22-21(24)6-10-25(2)20(7-11-26(22,25)30)17-8-13-31-16-17/h8,13,16,18-22,30H,3-7,9-12,14-15H2,1-2H3,(H4,27,28,29)/t18-,19+,20-,21+,22-,24+,25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 443.63 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70075174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).