(2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde

C70H62O15 — CID 158257064

IUPAC(2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde
SMILESCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=Cc1ccc(C2c3cc(c(O)cc3O)C(c3ccc(C=O)cc3)c3cc(c(O)cc3O)C(c3ccc(C=O)cc3)c3cc(c(O)cc3O)C(c3ccc(C=O)cc3)c3cc2c(O)cc3O)cc1
InChIInChI=1S/C56H40O12.C14H22O3/c57-25-29-1-9-33(10-2-29)53-37-17-39(47(63)21-45(37)61)54(34-11-3-30(26-58)4-12-34)41-19-43(51(67)23-49(41)65)56(36-15-7-32(28-60)8-16-36)44-20-42(50(66)24-52(44)68)55(35-13-5-31(27-59)6-14-35)40-18-38(53)46(62)22-48(40)64;1-14(17-13(15)8-16-2)11-4-9-3-10(6-11)7-12(14)5-9/h1-28,53-56,61-68H;9-12H,3-8H2,1-2H3
InChIKeyGHKIEUWUBGJSDF-UHFFFAOYSA-N
MW1143.25 g/mol
LogP12.01
Rot. Bonds11

About (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde

(2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde (PubChem CID 158257064) has the molecular formula C70H62O15 and a molecular weight of 1143.25 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde
PubChem CID158257064
Molecular FormulaC70H62O15
Molecular Weight1143.25 g/mol
Exact Mass1142.41
IUPAC Name(2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde
SMILESCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=Cc1ccc(C2c3cc(c(O)cc3O)C(c3ccc(C=O)cc3)c3cc(c(O)cc3O)C(c3ccc(C=O)cc3)c3cc(c(O)cc3O)C(c3ccc(C=O)cc3)c3cc2c(O)cc3O)cc1
InChIInChI=1S/C56H40O12.C14H22O3/c57-25-29-1-9-33(10-2-29)53-37-17-39(47(63)21-45(37)61)54(34-11-3-30(26-58)4-12-34)41-19-43(51(67)23-49(41)65)56(36-15-7-32(28-60)8-16-36)44-20-42(50(66)24-52(44)68)55(35-13-5-31(27-59)6-14-35)40-18-38(53)46(62)22-48(40)64;1-14(17-13(15)8-16-2)11-4-9-3-10(6-11)7-12(14)5-9/h1-28,53-56,61-68H;9-12H,3-8H2,1-2H3
InChIKeyGHKIEUWUBGJSDF-UHFFFAOYSA-N
XLogP12.01
TPSA265.65 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.25
LogP ≤ 512.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde?
The IUPAC name of (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde (CID 158257064) is (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde?
The canonical SMILES for (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde is COCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=Cc1ccc(C2c3cc(c(O)cc3O)C(c3ccc(C=O)cc3)c3cc(c(O)cc3O)C(c3ccc(C=O)cc3)c3cc(c(O)cc3O)C(c3ccc(C=O)cc3)c3cc2c(O)cc3O)cc1.
What is the InChIKey of (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde?
The InChIKey is GHKIEUWUBGJSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40O12.C14H22O3/c57-25-29-1-9-33(10-2-29)53-37-17-39(47(63)21-45(37)61)54(34-11-3-30(26-58)4-12-34)41-19-43(51(67)23-49(41)65)56(36-15-7-32(28-60)8-16-36)44-20-42(50(66)24-52(44)68)55(35-13-5-31(27-59)6-14-35)40-18-38(53)46(62)22-48(40)64;1-14(17-13(15)8-16-2)11-4-9-3-10(6-11)7-12(14)5-9/h1-28,53-56,61-68H;9-12H,3-8H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde?
(2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde has a molecular weight of 1143.25 g/mol, XLogP of 12.01, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde is sourced from PubChem (CID 158257064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).