methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C48H52N4O10 — CID 121199263

IUPACmethyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1c2cccc1Cc1cc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc(c1O)Cc1cccc(c1OCCC)Cc1cc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc(c1O)C2
InChIInChI=1S/C48H52N4O10/c1-7-15-61-43-27-11-9-12-28(43)18-34-22-32(40-38(46(56)60-6)26(4)50-48(58)52-40)24-36(42(34)54)20-30-14-10-13-29(44(30)62-16-8-2)19-35-23-31(21-33(17-27)41(35)53)39-37(45(55)59-5)25(3)49-47(57)51-39/h9-14,21-24,39-40,53-54H,7-8,15-20H2,1-6H3,(H2,49,51,57)(H2,50,52,58)/t39-,40+
InChIKeyBMXQSAOQYVEEKA-LQDDJWCHSA-N
MW844.96 g/mol
LogP6.95
Rot. Bonds10

About methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 121199263) has the molecular formula C48H52N4O10 and a molecular weight of 844.96 g/mol. Its IUPAC name is methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID121199263
Molecular FormulaC48H52N4O10
Molecular Weight844.96 g/mol
Exact Mass844.37
IUPAC Namemethyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1c2cccc1Cc1cc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc(c1O)Cc1cccc(c1OCCC)Cc1cc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc(c1O)C2
InChIInChI=1S/C48H52N4O10/c1-7-15-61-43-27-11-9-12-28(43)18-34-22-32(40-38(46(56)60-6)26(4)50-48(58)52-40)24-36(42(34)54)20-30-14-10-13-29(44(30)62-16-8-2)19-35-23-31(21-33(17-27)41(35)53)39-37(45(55)59-5)25(3)49-47(57)51-39/h9-14,21-24,39-40,53-54H,7-8,15-20H2,1-6H3,(H2,49,51,57)(H2,50,52,58)/t39-,40+
InChIKeyBMXQSAOQYVEEKA-LQDDJWCHSA-N
XLogP6.95
TPSA193.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.96
LogP ≤ 56.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 121199263) is methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1c2cccc1Cc1cc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc(c1O)Cc1cccc(c1OCCC)Cc1cc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc(c1O)C2.
What is the InChIKey of methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BMXQSAOQYVEEKA-LQDDJWCHSA-N. The full InChI is InChI=1S/C48H52N4O10/c1-7-15-61-43-27-11-9-12-28(43)18-34-22-32(40-38(46(56)60-6)26(4)50-48(58)52-40)24-36(42(34)54)20-30-14-10-13-29(44(30)62-16-8-2)19-35-23-31(21-33(17-27)41(35)53)39-37(45(55)59-5)25(3)49-47(57)51-39/h9-14,21-24,39-40,53-54H,7-8,15-20H2,1-6H3,(H2,49,51,57)(H2,50,52,58)/t39-,40+.
What are the key properties of methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 844.96 g/mol, XLogP of 6.95, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[26,28-dihydroxy-17-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 121199263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).