sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

C23H33NaO7 — CID 66561418

IUPACsodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESC/C(=C\[11CH3])C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C23H34O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h4-6,9,14,16-20,22,24-26H,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/b13-4+;/t14-,16+,17+,18+,19-,20-,22-;/m0./s1/i1-1;
InChIKeyCYINOXHCAOSTNA-ZPAOGMCRSA-M
MW443.50 g/mol
LogP-1.97
Rot. Bonds9

About sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 66561418) has the molecular formula C23H33NaO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
PubChem CID66561418
Molecular FormulaC23H33NaO7
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Namesodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESC/C(=C\[11CH3])C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C23H34O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h4-6,9,14,16-20,22,24-26H,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/b13-4+;/t14-,16+,17+,18+,19-,20-,22-;/m0./s1/i1-1;
InChIKeyCYINOXHCAOSTNA-ZPAOGMCRSA-M
XLogP-1.97
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Related Compounds

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CID 53232
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CID 64715
Pravastatin Sodium
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Lovastatin Acid
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Tautomycetin
CID 16759609
(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-((2S,3S)-3,6-Dihydro-3-methyl-6-oxo-2H-pyran-2-yl)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-2,10,12,16,18-nonadecapentaenoic acid
CID 11272917
ML-236B
CID 2854
7-[2,6-Dimethyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 3565209
Pravastatin lactone
CID 9931182
Lovastatin Sodium
CID 16760544

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (CID 66561418) is sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is C/C(=C\[11CH3])C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is CYINOXHCAOSTNA-ZPAOGMCRSA-M. The full InChI is InChI=1S/C23H34O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h4-6,9,14,16-20,22,24-26H,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/b13-4+;/t14-,16+,17+,18+,19-,20-,22-;/m0./s1/i1-1;.
What are the key properties of sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 443.50 g/mol, XLogP of -1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 66561418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).