methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate

C72H80O12S4 — CID 12021547

IUPACmethyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(c1cc4c(O)c(c1)Sc1cc(C56CC7CC(CC(C(=O)OC)(C7)C5)C6)cc(c1O)Sc1cc(C56CC7CC(CC(C(=O)OC)(C7)C5)C6)cc(c1O)Sc1cc(C56CC7CC(CC(C(=O)OC)(C7)C5)C6)cc(c1O)S4)(C3)C2
InChIInChI=1S/C72H80O12S4/c1-81-61(77)69-25-37-5-38(26-69)18-65(17-37,33-69)45-9-49-57(73)50(10-45)86-52-12-47(67-21-41-7-42(22-67)30-71(29-41,35-67)63(79)83-3)14-54(59(52)75)88-56-16-48(68-23-43-8-44(24-68)32-72(31-43,36-68)64(80)84-4)15-55(60(56)76)87-53-13-46(11-51(85-49)58(53)74)66-19-39-6-40(20-66)28-70(27-39,34-66)62(78)82-2/h9-16,37-44,73-76H,5-8,17-36H2,1-4H3
InChIKeyKPAJQVXMMYOBCQ-UHFFFAOYSA-N
MW1265.69 g/mol
LogP15.47
Rot. Bonds8

About methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate

methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate (PubChem CID 12021547) has the molecular formula C72H80O12S4 and a molecular weight of 1265.69 g/mol. Its IUPAC name is methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate
PubChem CID12021547
Molecular FormulaC72H80O12S4
Molecular Weight1265.69 g/mol
Exact Mass1264.45
IUPAC Namemethyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(c1cc4c(O)c(c1)Sc1cc(C56CC7CC(CC(C(=O)OC)(C7)C5)C6)cc(c1O)Sc1cc(C56CC7CC(CC(C(=O)OC)(C7)C5)C6)cc(c1O)Sc1cc(C56CC7CC(CC(C(=O)OC)(C7)C5)C6)cc(c1O)S4)(C3)C2
InChIInChI=1S/C72H80O12S4/c1-81-61(77)69-25-37-5-38(26-69)18-65(17-37,33-69)45-9-49-57(73)50(10-45)86-52-12-47(67-21-41-7-42(22-67)30-71(29-41,35-67)63(79)83-3)14-54(59(52)75)88-56-16-48(68-23-43-8-44(24-68)32-72(31-43,36-68)64(80)84-4)15-55(60(56)76)87-53-13-46(11-51(85-49)58(53)74)66-19-39-6-40(20-66)28-70(27-39,34-66)62(78)82-2/h9-16,37-44,73-76H,5-8,17-36H2,1-4H3
InChIKeyKPAJQVXMMYOBCQ-UHFFFAOYSA-N
XLogP15.47
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.69
LogP ≤ 515.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate (CID 12021547) is methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate is COC(=O)C12CC3CC(C1)CC(c1cc4c(O)c(c1)Sc1cc(C56CC7CC(CC(C(=O)OC)(C7)C5)C6)cc(c1O)Sc1cc(C56CC7CC(CC(C(=O)OC)(C7)C5)C6)cc(c1O)Sc1cc(C56CC7CC(CC(C(=O)OC)(C7)C5)C6)cc(c1O)S4)(C3)C2.
What is the InChIKey of methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate?
The InChIKey is KPAJQVXMMYOBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80O12S4/c1-81-61(77)69-25-37-5-38(26-69)18-65(17-37,33-69)45-9-49-57(73)50(10-45)86-52-12-47(67-21-41-7-42(22-67)30-71(29-41,35-67)63(79)83-3)14-54(59(52)75)88-56-16-48(68-23-43-8-44(24-68)32-72(31-43,36-68)64(80)84-4)15-55(60(56)76)87-53-13-46(11-51(85-49)58(53)74)66-19-39-6-40(20-66)28-70(27-39,34-66)62(78)82-2/h9-16,37-44,73-76H,5-8,17-36H2,1-4H3.
What are the key properties of methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate?
methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate has a molecular weight of 1265.69 g/mol, XLogP of 15.47, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate is sourced from PubChem (CID 12021547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).