(2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol

C27H47NO5 — CID 67873180

IUPAC(2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
SMILESC[C@H](O)[C@H]1CC[C@@]2(N)C3CC[C@H]4C[C@H](O[C@@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H47NO5/c1-15(29)19-9-12-27(28)21-6-5-17-13-18(33-23-14-22(30)24(31)16(2)32-23)7-10-25(17,3)20(21)8-11-26(19,27)4/h15-24,29-31H,5-14,28H2,1-4H3/t15-,16+,17-,18+,19+,20?,21?,22-,23+,24+,25-,26+,27+/m0/s1
InChIKeyWSWMGNUTFJFYHJ-NXFCSBOZSA-N
MW465.68 g/mol
LogP3.35
Rot. Bonds3

About (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol

(2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol (PubChem CID 67873180) has the molecular formula C27H47NO5 and a molecular weight of 465.68 g/mol. Its IUPAC name is (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
PubChem CID67873180
Molecular FormulaC27H47NO5
Molecular Weight465.68 g/mol
Exact Mass465.35
IUPAC Name(2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
SMILESC[C@H](O)[C@H]1CC[C@@]2(N)C3CC[C@H]4C[C@H](O[C@@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H47NO5/c1-15(29)19-9-12-27(28)21-6-5-17-13-18(33-23-14-22(30)24(31)16(2)32-23)7-10-25(17,3)20(21)8-11-26(19,27)4/h15-24,29-31H,5-14,28H2,1-4H3/t15-,16+,17-,18+,19+,20?,21?,22-,23+,24+,25-,26+,27+/m0/s1
InChIKeyWSWMGNUTFJFYHJ-NXFCSBOZSA-N
XLogP3.35
TPSA105.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 54266729
(2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
CID 67872392
[(3S,10S,13R,14S,17S)-14-amino-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate
CID 163685265
[(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate
CID 67614508
(8R,9R,10S,13R,14R)-14-amino-10,13-dimethyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67872103
(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
CID 70690848
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-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 13084076
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-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 11968425
3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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 124898301
3-[(10S,13R)-3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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 44661593
3-[(3S,5S,8S,9R,10S,13R,14S,16R,17S)-3-[(2S,4R,5R,6R)-5-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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 124917928
3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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 163058446

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol?
The IUPAC name of (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol (CID 67873180) is (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol is C[C@H](O)[C@H]1CC[C@@]2(N)C3CC[C@H]4C[C@H](O[C@@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol?
The InChIKey is WSWMGNUTFJFYHJ-NXFCSBOZSA-N. The full InChI is InChI=1S/C27H47NO5/c1-15(29)19-9-12-27(28)21-6-5-17-13-18(33-23-14-22(30)24(31)16(2)32-23)7-10-25(17,3)20(21)8-11-26(19,27)4/h15-24,29-31H,5-14,28H2,1-4H3/t15-,16+,17-,18+,19+,20?,21?,22-,23+,24+,25-,26+,27+/m0/s1.
What are the key properties of (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol?
(2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol has a molecular weight of 465.68 g/mol, XLogP of 3.35, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol is sourced from PubChem (CID 67873180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).