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

C46H72N2O12 — CID 118233535

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

(1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione (PubChem CID 118233535) has the molecular formula C46H72N2O12 and a molecular weight of 845.08 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione.

Molecular Properties

• Compound Name: (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione
• PubChem CID: 118233535
• Molecular Formula: C46H72N2O12
• Molecular Weight: 845.08 g/mol
• Exact Mass: 844.51
• IUPAC Name: (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione
• SMILES: C#CCO/N=C1/C[C@H](O)[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@@H](OC)C[C@H]2C
• InChI: InChI=1S/C46H72N2O12/c1-11-19-58-47-34-26-37(50)31(7)41(29(5)23-32-16-17-36(49)38(25-32)55-8)59-45(53)35-15-13-14-18-48(35)44(52)43(51)46(54)30(6)24-40(57-10)42(60-46)39(56-9)22-28(4)20-27(3)21-33(34)12-2/h1,21,23,28,30-33,35-42,49-50,54H,12-20,22,24-26H2,2-10H3/b27-21+,29-23+,47-34-/t28-,30+,31+,32-,33+,35-,36+,37-,38+,39-,40-,41+,42+,46+/m0/s1
• InChIKey: RNJXJNJXSUSFGD-GBUZJZFESA-N
• XLogP: 4.91
• TPSA: 182.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.08
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione (CID 118233535) is (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-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,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione?

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

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

The InChIKey is RNJXJNJXSUSFGD-GBUZJZFESA-N. The full InChI is InChI=1S/C46H72N2O12/c1-11-19-58-47-34-26-37(50)31(7)41(29(5)23-32-16-17-36(49)38(25-32)55-8)59-45(53)35-15-13-14-18-48(35)44(52)43(51)46(54)30(6)24-40(57-10)42(60-46)39(56-9)22-28(4)20-27(3)21-33(34)12-2/h1,21,23,28,30-33,35-42,49-50,54H,12-20,22,24-26H2,2-10H3/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,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione?

(1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione has a molecular weight of 845.08 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione is sourced from PubChem (CID 118233535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).