calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

C40H54CaO4 — CID 155679271

IUPACcalcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(C(=O)[O-])CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)[O-])CCCC21C.[Ca+2]
InChIInChI=1S/2C20H28O2.Ca/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);/q;;+2/p-2
InChIKeyWOHDYALFAWZMAA-UHFFFAOYSA-L
MW638.95 g/mol
LogP6.76
Rot. Bonds4

About calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate) (PubChem CID 155679271) has the molecular formula C40H54CaO4 and a molecular weight of 638.95 g/mol. Its IUPAC name is calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate).

Molecular Properties

Compound Namecalcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)
PubChem CID155679271
Molecular FormulaC40H54CaO4
Molecular Weight638.95 g/mol
Exact Mass638.36
IUPAC Namecalcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(C(=O)[O-])CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)[O-])CCCC21C.[Ca+2]
InChIInChI=1S/2C20H28O2.Ca/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);/q;;+2/p-2
InChIKeyWOHDYALFAWZMAA-UHFFFAOYSA-L
XLogP6.76
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.95
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium
CID 139190244
[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone
CID 139072989
(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 54006345
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol
CID 24806142
4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
CID 163167973
4-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-N-hydroxybenzeneamine oxide
CID 163167971
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11870257
(1R,4aS,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 7067256
(1S,4aR,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 6919428
[3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 70907661
(1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 22838676
4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate
CID 7424897

Frequently Asked Questions

What is the IUPAC name of calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)?
The IUPAC name of calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate) (CID 155679271) is calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate).
What is the SMILES notation for calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)?
The canonical SMILES for calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate) is CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)[O-])CCCC21C.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)[O-])CCCC21C.[Ca+2].
What is the InChIKey of calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)?
The InChIKey is WOHDYALFAWZMAA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H28O2.Ca/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);/q;;+2/p-2.
What are the key properties of calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)?
calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate) has a molecular weight of 638.95 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate) is sourced from PubChem (CID 155679271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).