dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate

C52H61N5O14 — CID 135516596

About dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate

dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate (PubChem CID 135516596) has the molecular formula C52H61N5O14 and a molecular weight of 980.08 g/mol. Its IUPAC name is dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate
• PubChem CID: 135516596
• Molecular Formula: C52H61N5O14
• Molecular Weight: 980.08 g/mol
• Exact Mass: 979.42
• IUPAC Name: dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate
• SMILES: CCC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CC1=CC(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C(C(=O)OC)C(C(=O)OC)C1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C52H61N5O14/c1-10-28-22(3)32-16-34-24(5)30(12-13-39(59)67-7)43(55-34)42-44-40(25(6)35(56-44)18-37-29(11-2)23(4)33(54-37)17-36(28)53-32)48(63)57(49(42)64)19-26-14-27(41(51(66)69-9)31(15-26)50(65)68-8)21-70-52-47(62)46(61)45(60)38(20-58)71-52/h14,16-18,24,30-31,38,45-47,52,55-56,58,60-62H,10-13,15,19-21H2,1-9H3/b34-16-,36-17-,37-18-,43-42+/t24-,30-,31?,38+,45-,46-,47+,52+/m0/s1
• InChIKey: TVBDSVJWARNWHT-IKEVQZBTSA-N
• XLogP: 4.87
• TPSA: 273.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.08
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate?

The IUPAC name of dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate (CID 135516596) is dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate?

The canonical SMILES for dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate is CCC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CC1=CC(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C(C(=O)OC)C(C(=O)OC)C1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate?

The InChIKey is TVBDSVJWARNWHT-IKEVQZBTSA-N. The full InChI is InChI=1S/C52H61N5O14/c1-10-28-22(3)32-16-34-24(5)30(12-13-39(59)67-7)43(55-34)42-44-40(25(6)35(56-44)18-37-29(11-2)23(4)33(54-37)17-36(28)53-32)48(63)57(49(42)64)19-26-14-27(41(51(66)69-9)31(15-26)50(65)68-8)21-70-52-47(62)46(61)45(60)38(20-58)71-52/h14,16-18,24,30-31,38,45-47,52,55-56,58,60-62H,10-13,15,19-21H2,1-9H3/b34-16-,36-17-,37-18-,43-42+/t24-,30-,31?,38+,45-,46-,47+,52+/m0/s1.

What are the key properties of dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate?

dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate has a molecular weight of 980.08 g/mol, XLogP of 4.87, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[(22S,23S)-12,17-diethyl-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-4-yl]methyl]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexa-2,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 135516596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).