[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate

C87H99N5O20 — CID 169425832

About [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate

[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate (PubChem CID 169425832) has the molecular formula C87H99N5O20 and a molecular weight of 1534.76 g/mol. Its IUPAC name is [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate
• PubChem CID: 169425832
• Molecular Formula: C87H99N5O20
• Molecular Weight: 1534.76 g/mol
• Exact Mass: 1533.69
• IUPAC Name: [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate
• SMILES: C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(OC(=O)N(C)c3ccccc3N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(OC(=O)N(CCN)CCN)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
• InChI: InChI=1S/C45H48N2O10.C42H51N3O10/c1-26(2)43-22-28(4)45-32(40(43)55-44(56-43,57-45)24-29-12-8-7-9-13-29)19-31(23-42(51)37(45)18-27(3)39(42)49)25-53-38(48)21-30-16-17-35(36(20-30)52-6)54-41(50)47(5)34-15-11-10-14-33(34)46;1-25(2)40-21-27(4)42-31(37(40)53-41(54-40,55-42)23-28-9-7-6-8-10-28)18-30(22-39(49)34(42)17-26(3)36(39)47)24-51-35(46)20-29-11-12-32(33(19-29)50-5)52-38(48)45(15-13-43)16-14-44/h7-20,28,32,37,40,51H,1,21-25,46H2,2-6H3;6-12,17-19,27,31,34,37,49H,1,13-16,20-24,43-44H2,2-5H3/t28-,32+,37-,40-,42-,43-,44-,45-;27-,31+,34-,37-,39-,40-,41-,42-/m11/s1
• InChIKey: HTWONDPWXWOPAE-TVZMJPAPSA-N
• XLogP: 10.01
• TPSA: 338.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.76
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate?

The IUPAC name of [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate (CID 169425832) is [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate.

What is the SMILES notation for [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate?

The canonical SMILES for [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate is C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(OC(=O)N(C)c3ccccc3N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(OC(=O)N(CCN)CCN)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.

What is the InChIKey of [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate?

The InChIKey is HTWONDPWXWOPAE-TVZMJPAPSA-N. The full InChI is InChI=1S/C45H48N2O10.C42H51N3O10/c1-26(2)43-22-28(4)45-32(40(43)55-44(56-43,57-45)24-29-12-8-7-9-13-29)19-31(23-42(51)37(45)18-27(3)39(42)49)25-53-38(48)21-30-16-17-35(36(20-30)52-6)54-41(50)47(5)34-15-11-10-14-33(34)46;1-25(2)40-21-27(4)42-31(37(40)53-41(54-40,55-42)23-28-9-7-6-8-10-28)18-30(22-39(49)34(42)17-26(3)36(39)47)24-51-35(46)20-29-11-12-32(33(19-29)50-5)52-38(48)45(15-13-43)16-14-44/h7-20,28,32,37,40,51H,1,21-25,46H2,2-6H3;6-12,17-19,27,31,34,37,49H,1,13-16,20-24,43-44H2,2-5H3/t28-,32+,37-,40-,42-,43-,44-,45-;27-,31+,34-,37-,39-,40-,41-,42-/m11/s1.

What are the key properties of [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate?

[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate has a molecular weight of 1534.76 g/mol, XLogP of 10.01, 23 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[(2-aminophenyl)-methylcarbamoyl]oxy-3-methoxyphenyl]acetate;[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-[4-[bis(2-aminoethyl)carbamoyloxy]-3-methoxyphenyl]acetate is sourced from PubChem (CID 169425832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).