[(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate

C39H47NO11 — CID 154709434

IUPAC[(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate
SMILESCC(=O)Oc1c(C)c2c(c(OC(C)=O)c1OC(C)=O)[C@H]1O[C@@H]2[C@H]2C(=O)[C@@]34C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H](C)C(C)=C[C@@H]4/C=C(\C)CC[C@@H](O)C(=O)[C@@H]21
InChIInChI=1S/C39H47NO11/c1-15(2)12-24-30-18(5)17(4)14-23-13-16(3)10-11-25(44)31(45)27-29(37(46)39(23,30)38(47)40-24)33-26-19(6)32(48-20(7)41)36(50-22(9)43)35(49-21(8)42)28(26)34(27)51-33/h13-15,18,23-25,27,29-30,33-34,44H,10-12H2,1-9H3,(H,40,47)/b16-13+/t18-,23+,24+,25-,27-,29+,30+,33+,34+,39+/m1/s1
InChIKeyKOINODTUIKATKL-LJMKDPRISA-N
MW705.80 g/mol
LogP4.73
Rot. Bonds5

About [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate

[(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate (PubChem CID 154709434) has the molecular formula C39H47NO11 and a molecular weight of 705.80 g/mol. Its IUPAC name is [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate
PubChem CID154709434
Molecular FormulaC39H47NO11
Molecular Weight705.80 g/mol
Exact Mass705.31
IUPAC Name[(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate
SMILESCC(=O)Oc1c(C)c2c(c(OC(C)=O)c1OC(C)=O)[C@H]1O[C@@H]2[C@H]2C(=O)[C@@]34C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H](C)C(C)=C[C@@H]4/C=C(\C)CC[C@@H](O)C(=O)[C@@H]21
InChIInChI=1S/C39H47NO11/c1-15(2)12-24-30-18(5)17(4)14-23-13-16(3)10-11-25(44)31(45)27-29(37(46)39(23,30)38(47)40-24)33-26-19(6)32(48-20(7)41)36(50-22(9)43)35(49-21(8)42)28(26)34(27)51-33/h13-15,18,23-25,27,29-30,33-34,44H,10-12H2,1-9H3,(H,40,47)/b16-13+/t18-,23+,24+,25-,27-,29+,30+,33+,34+,39+/m1/s1
InChIKeyKOINODTUIKATKL-LJMKDPRISA-N
XLogP4.73
TPSA171.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate?
The IUPAC name of [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate (CID 154709434) is [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate?
The canonical SMILES for [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate is CC(=O)Oc1c(C)c2c(c(OC(C)=O)c1OC(C)=O)[C@H]1O[C@@H]2[C@H]2C(=O)[C@@]34C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H](C)C(C)=C[C@@H]4/C=C(\C)CC[C@@H](O)C(=O)[C@@H]21.
What is the InChIKey of [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate?
The InChIKey is KOINODTUIKATKL-LJMKDPRISA-N. The full InChI is InChI=1S/C39H47NO11/c1-15(2)12-24-30-18(5)17(4)14-23-13-16(3)10-11-25(44)31(45)27-29(37(46)39(23,30)38(47)40-24)33-26-19(6)32(48-20(7)41)36(50-22(9)43)35(49-21(8)42)28(26)34(27)51-33/h13-15,18,23-25,27,29-30,33-34,44H,10-12H2,1-9H3,(H,40,47)/b16-13+/t18-,23+,24+,25-,27-,29+,30+,33+,34+,39+/m1/s1.
What are the key properties of [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate?
[(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate has a molecular weight of 705.80 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate is sourced from PubChem (CID 154709434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).