sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C24H31NaO9 — CID 139600716

IUPACsodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC(OC1OC(C(=O)[O-])C(O)C(O)C1O)C2O.[Na+]
InChIInChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);/q;+1/p-1
InChIKeyQLWJSTMUACKJLP-UHFFFAOYSA-M
MW486.49 g/mol
LogP-3.83
Rot. Bonds3

About sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 139600716) has the molecular formula C24H31NaO9 and a molecular weight of 486.49 g/mol. Its IUPAC name is sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID139600716
Molecular FormulaC24H31NaO9
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Namesodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC(OC1OC(C(=O)[O-])C(O)C(O)C1O)C2O.[Na+]
InChIInChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);/q;+1/p-1
InChIKeyQLWJSTMUACKJLP-UHFFFAOYSA-M
XLogP-3.83
TPSA159.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 5-3.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-6-[[(8S,9R,13S,14S,16S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 97044915
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
CID 71355898
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 126968800
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 169440007
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid
CID 71749013
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
CID 117072652
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
CID 91971866
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(2R,3R,4R,5S,6R)-6-[[(8S,9R,13S,14S,16S,17S)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124915970
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223

Frequently Asked Questions

What is the IUPAC name of sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 139600716) is sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate is CC12CCC3c4ccc(O)cc4CCC3C1CC(OC1OC(C(=O)[O-])C(O)C(O)C1O)C2O.[Na+].
What is the InChIKey of sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is QLWJSTMUACKJLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 486.49 g/mol, XLogP of -3.83, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 139600716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).