sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate

C24H33NaO7 — CID 102102163

IUPACsodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate
SMILESC[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C24H34O7.Na/c1-24-9-8-15-14-5-3-13(26)10-12(14)2-4-16(15)17(24)6-7-19(24)31-23-22(29)21(28)20(27)18(11-25)30-23;/h3,5,10,15-23,25-29H,2,4,6-9,11H2,1H3;/q;+1/p-1/t15-,16-,17+,18-,19+,20+,21+,22-,23+,24+;/m1./s1
InChIKeyLFXKXNARKMQFLK-MDVYKVFUSA-M
MW456.51 g/mol
LogP-2.19
Rot. Bonds3

About sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate

sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate (PubChem CID 102102163) has the molecular formula C24H33NaO7 and a molecular weight of 456.51 g/mol. Its IUPAC name is sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate.

Molecular Properties

Compound Namesodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate
PubChem CID102102163
Molecular FormulaC24H33NaO7
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Namesodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate
SMILESC[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C24H34O7.Na/c1-24-9-8-15-14-5-3-13(26)10-12(14)2-4-16(15)17(24)6-7-19(24)31-23-22(29)21(28)20(27)18(11-25)30-23;/h3,5,10,15-23,25-29H,2,4,6-9,11H2,1H3;/q;+1/p-1/t15-,16-,17+,18-,19+,20+,21+,22-,23+,24+;/m1./s1
InChIKeyLFXKXNARKMQFLK-MDVYKVFUSA-M
XLogP-2.19
TPSA122.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 5-2.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate?
The IUPAC name of sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate (CID 102102163) is sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate.
What is the SMILES notation for sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate?
The canonical SMILES for sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate is C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate?
The InChIKey is LFXKXNARKMQFLK-MDVYKVFUSA-M. The full InChI is InChI=1S/C24H34O7.Na/c1-24-9-8-15-14-5-3-13(26)10-12(14)2-4-16(15)17(24)6-7-19(24)31-23-22(29)21(28)20(27)18(11-25)30-23;/h3,5,10,15-23,25-29H,2,4,6-9,11H2,1H3;/q;+1/p-1/t15-,16-,17+,18-,19+,20+,21+,22-,23+,24+;/m1./s1.
What are the key properties of sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate?
sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate has a molecular weight of 456.51 g/mol, XLogP of -2.19, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate is sourced from PubChem (CID 102102163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).