(1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione

C46H74N2O13 — CID 134461785

About (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione

(1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione (PubChem CID 134461785) has the molecular formula C46H74N2O13 and a molecular weight of 863.10 g/mol. Its IUPAC name is (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione.

Molecular Properties

• Compound Name: (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione
• PubChem CID: 134461785
• Molecular Formula: C46H74N2O13
• Molecular Weight: 863.10 g/mol
• Exact Mass: 862.52
• IUPAC Name: (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione
• SMILES: [H]/N=C1/C[C@H](OOCCO)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@H]1CC=C)[C@@H](OC)C[C@H]2C
• InChI: InChI=1S/C46H74N2O13/c1-10-13-33-21-27(2)20-28(3)22-39(56-8)42-40(57-9)24-30(5)46(54,60-42)43(51)44(52)48-17-12-11-14-35(48)45(53)59-41(31(6)37(26-34(33)47)61-58-19-18-49)29(4)23-32-15-16-36(50)38(25-32)55-7/h10,21,23,28,30-33,35-42,47,49-50,54H,1,11-20,22,24-26H2,2-9H3/b27-21+,29-23+,47-34-/t28-,30+,31+,32-,33+,35-,36+,37-,38+,39-,40-,41+,42+,46+/m0/s1
• InChIKey: ATOQEDCNTAXFBL-GBUZJZFESA-N
• XLogP: 5.04
• TPSA: 203.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.10
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione?

The IUPAC name of (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione (CID 134461785) is (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione.

What is the SMILES notation for (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione?

The canonical SMILES for (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione is [H]/N=C1/C[C@H](OOCCO)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@H]1CC=C)[C@@H](OC)C[C@H]2C.

What is the InChIKey of (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione?

The InChIKey is ATOQEDCNTAXFBL-GBUZJZFESA-N. The full InChI is InChI=1S/C46H74N2O13/c1-10-13-33-21-27(2)20-28(3)22-39(56-8)42-40(57-9)24-30(5)46(54,60-42)43(51)44(52)48-17-12-11-14-35(48)45(53)59-41(31(6)37(26-34(33)47)61-58-19-18-49)29(4)23-32-15-16-36(50)38(25-32)55-7/h10,21,23,28,30-33,35-42,47,49-50,54H,1,11-20,22,24-26H2,2-9H3/b27-21+,29-23+,47-34-/t28-,30+,31+,32-,33+,35-,36+,37-,38+,39-,40-,41+,42+,46+/m0/s1.

What are the key properties of (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione?

(1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione has a molecular weight of 863.10 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-14-(2-hydroxyethylperoxy)-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-imino-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione is sourced from PubChem (CID 134461785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).