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

C45H74N2O12 — CID 172975507

About (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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 172975507) has the molecular formula C45H74N2O12 and a molecular weight of 835.09 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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: 172975507
• Molecular Formula: C45H74N2O12
• Molecular Weight: 835.09 g/mol
• Exact Mass: 834.52
• IUPAC Name: (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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/O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C44H70N2O12.CH4/c1-10-13-31-19-25(2)18-26(3)20-37(55-8)40-38(56-9)22-28(5)44(52,58-40)41(49)42(50)46-17-12-11-14-33(46)43(51)57-39(29(6)35(48)24-32(31)45-53)27(4)21-30-15-16-34(47)36(23-30)54-7;/h10,19,21,26,28-31,33-40,47-48,52-53H,1,11-18,20,22-24H2,2-9H3;1H4/b25-19+,27-21+,45-32-;/t26-,28+,29+,30-,31+,33-,34+,35-,36+,37-,38-,39+,40+,44+;/m0./s1
• InChIKey: IBJYURGBWGTTAI-YUDSYSNDSA-N
• XLogP: 5.54
• TPSA: 193.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.09
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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 172975507) is (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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/O)[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-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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 IBJYURGBWGTTAI-YUDSYSNDSA-N. The full InChI is InChI=1S/C44H70N2O12.CH4/c1-10-13-31-19-25(2)18-26(3)20-37(55-8)40-38(56-9)22-28(5)44(52,58-40)41(49)42(50)46-17-12-11-14-33(46)43(51)57-39(29(6)35(48)24-32(31)45-53)27(4)21-30-15-16-34(47)36(23-30)54-7;/h10,19,21,26,28-31,33-40,47-48,52-53H,1,11-18,20,22-24H2,2-9H3;1H4/b25-19+,27-21+,45-32-;/t26-,28+,29+,30-,31+,33-,34+,35-,36+,37-,38-,39+,40+,44+;/m0./s1.

What are the key properties of (1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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 835.09 g/mol, XLogP of 5.54, 7 rotatable bonds, 4 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)-1,14-dihydroxy-16-hydroxyimino-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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 172975507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).