calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)

C46H78CaO14 — CID 71616829

IUPACcalcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](O)CC2CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)CC2CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Ca+2]
InChIInChI=1S/2C23H40O7.Ca/c2*1-4-13(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;/h2*13-20,22,24-26H,4-12H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*13-,14-,15?,16+,17-,18+,19-,20-,22-;/m00./s1
InChIKeyOUSBHOIDSGFGKC-CLKXKODWSA-L
MW895.19 g/mol
LogP2.44
Rot. Bonds20

About calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)

calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate) (PubChem CID 71616829) has the molecular formula C46H78CaO14 and a molecular weight of 895.19 g/mol. Its IUPAC name is calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate).

Molecular Properties

Compound Namecalcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)
PubChem CID71616829
Molecular FormulaC46H78CaO14
Molecular Weight895.19 g/mol
Exact Mass894.50
IUPAC Namecalcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](O)CC2CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)CC2CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Ca+2]
InChIInChI=1S/2C23H40O7.Ca/c2*1-4-13(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;/h2*13-20,22,24-26H,4-12H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*13-,14-,15?,16+,17-,18+,19-,20-,22-;/m00./s1
InChIKeyOUSBHOIDSGFGKC-CLKXKODWSA-L
XLogP2.44
TPSA254.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.19
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate) with MolForge

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Related Compounds

sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 100997397
sodium (3R,5R)-7-[(1R,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 134774556
sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-(trideuteriomethyl)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 45359016
(3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 95198789
7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 23259248
[(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 118241405
[(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 57109055
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 143811063
(3R,5R)-7-[(1S,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 35028359
zinc (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 11705845
magnesium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 11683807
(3S)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58894373

Frequently Asked Questions

What is the IUPAC name of calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)?
The IUPAC name of calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate) (CID 71616829) is calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate).
What is the SMILES notation for calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)?
The canonical SMILES for calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate) is CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)CC2CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)CC2CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Ca+2].
What is the InChIKey of calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)?
The InChIKey is OUSBHOIDSGFGKC-CLKXKODWSA-L. The full InChI is InChI=1S/2C23H40O7.Ca/c2*1-4-13(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;/h2*13-20,22,24-26H,4-12H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*13-,14-,15?,16+,17-,18+,19-,20-,22-;/m00./s1.
What are the key properties of calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)?
calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate) has a molecular weight of 895.19 g/mol, XLogP of 2.44, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate) is sourced from PubChem (CID 71616829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).