disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C32H49NNa2O11 — CID 169441041

IUPACdisodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES[2H]C1([2H])C[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)[O-])CC[C@@H]32)C([2H])([2H])[C@]1([2H])O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)C(O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C32H51NO11.2Na/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30-27(40)25(38)26(39)28(44-30)29(41)42;;/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42);;/q;2*+1/p-2/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26+,27-,28+,30-,31+,32-;;/m1../s1/i10D2,12D2,17D;;
InChIKeyZOQAMEHYPCXCTJ-QYUDBHGXSA-L
MW674.75 g/mol
LogP-7.15
Rot. Bonds9

About disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 169441041) has the molecular formula C32H49NNa2O11 and a molecular weight of 674.75 g/mol. Its IUPAC name is disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID169441041
Molecular FormulaC32H49NNa2O11
Molecular Weight674.75 g/mol
Exact Mass674.34
IUPAC Namedisodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES[2H]C1([2H])C[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)[O-])CC[C@@H]32)C([2H])([2H])[C@]1([2H])O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)C(O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C32H51NO11.2Na/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30-27(40)25(38)26(39)28(44-30)29(41)42;;/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42);;/q;2*+1/p-2/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26+,27-,28+,30-,31+,32-;;/m1../s1/i10D2,12D2,17D;;
InChIKeyZOQAMEHYPCXCTJ-QYUDBHGXSA-L
XLogP-7.15
TPSA208.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 5-7.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 169446718
disodium;(2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxylatoethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 171381649
2-[4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]acetic acid
CID 138595225
sodium;(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;hydrate
CID 23704496
(4R)-4-[(3S,5S,8S,9R,10S,12R,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7002090
4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-hydroxyethyl)pentanamide
CID 3666891
sodium 2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
CID 23719510
sodium 2-[[(4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
CID 131632352
(2S)-1-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-2-sulfonate
CID 172517929
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate;hydrate
CID 126968997
2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
CID 171153505
2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetate
CID 3841386

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 169441041) is disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is [2H]C1([2H])C[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)[O-])CC[C@@H]32)C([2H])([2H])[C@]1([2H])O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)C(O)[C@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is ZOQAMEHYPCXCTJ-QYUDBHGXSA-L. The full InChI is InChI=1S/C32H51NO11.2Na/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30-27(40)25(38)26(39)28(44-30)29(41)42;;/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42);;/q;2*+1/p-2/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26+,27-,28+,30-,31+,32-;;/m1../s1/i10D2,12D2,17D;;.
What are the key properties of disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 674.75 g/mol, XLogP of -7.15, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxylatomethylamino)-5-oxopentan-2-yl]-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 169441041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).