(1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane

C48H80N2O13 — CID 172974543

About (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane

(1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane (PubChem CID 172974543) has the molecular formula C48H80N2O13 and a molecular weight of 893.17 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane.

Molecular Properties

• Compound Name: (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane
• PubChem CID: 172974543
• Molecular Formula: C48H80N2O13
• Molecular Weight: 893.17 g/mol
• Exact Mass: 892.57
• IUPAC Name: (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane
• SMILES: C.C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)C/C1=N/OCCCO)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C47H76N2O13.CH4/c1-10-14-34-22-28(2)21-29(3)23-40(58-8)43-41(59-9)25-31(5)47(56,62-43)44(53)45(54)49-18-12-11-15-36(49)46(55)61-42(30(4)24-33-16-17-37(51)39(26-33)57-7)32(6)38(52)27-35(34)48-60-20-13-19-50;/h10,22,24,29,31-34,36-43,50-52,56H,1,11-21,23,25-27H2,2-9H3;1H4/b28-22+,30-24+,48-35-;/t29-,31+,32+,33-,34+,36-,37+,38-,39+,40-,41-,42+,43+,47+;/m0./s1
• InChIKey: KVGKSRZOYACUFO-BICRZVEISA-N
• XLogP: 5.46
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.17
LogP ≤ 5	5.46
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,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane?

The IUPAC name of (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane (CID 172974543) is (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane.

What is the SMILES notation for (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane?

The canonical SMILES for (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane is C.C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)C/C1=N/OCCCO)[C@H](C)C[C@@H]2OC.

What is the InChIKey of (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane?

The InChIKey is KVGKSRZOYACUFO-BICRZVEISA-N. The full InChI is InChI=1S/C47H76N2O13.CH4/c1-10-14-34-22-28(2)21-29(3)23-40(58-8)43-41(59-9)25-31(5)47(56,62-43)44(53)45(54)49-18-12-11-15-36(49)46(55)61-42(30(4)24-33-16-17-37(51)39(26-33)57-7)32(6)38(52)27-35(34)48-60-20-13-19-50;/h10,22,24,29,31-34,36-43,50-52,56H,1,11-21,23,25-27H2,2-9H3;1H4/b28-22+,30-24+,48-35-;/t29-,31+,32+,33-,34+,36-,37+,38-,39+,40-,41-,42+,43+,47+;/m0./s1.

What are the key properties of (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane?

(1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane has a molecular weight of 893.17 g/mol, XLogP of 5.46, 11 rotatable bonds, 4 hydrogen bond donors, and 14 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)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-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;methane is sourced from PubChem (CID 172974543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).