5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one

C45H67NO9 — CID 46222660

IUPAC5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one
SMILESC=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC(C2CCC(=O)O2)=C[C@@H]3[C@@H]2O[C@@]3(C[C@@H](C)C[C@H]2O3)C[C@@H]2O[C@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H](C)[C@@H]2O
InChIInChI=1S/C45H67NO9/c1-26-8-7-9-37-42(22-28(3)30(5)25-46-37)15-12-31(34-10-11-38(47)50-34)20-33(42)40-35-19-27(2)21-44(52-35,54-40)24-36-39(48)29(4)23-43(53-36)16-17-45(55-43)41(6,49)14-13-32(18-26)51-45/h20,27-30,32-36,39-40,48-49H,1,7-19,21-25H2,2-6H3/t27-,28-,29-,30-,32-,33+,34?,35+,36-,39-,40-,41+,42+,43-,44-,45+/m0/s1
InChIKeyKMYKHQRQBUANHP-DSUCQJSVSA-N
MW766.03 g/mol
LogP7.48
Rot. Bonds1

About 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one

5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one (PubChem CID 46222660) has the molecular formula C45H67NO9 and a molecular weight of 766.03 g/mol. Its IUPAC name is 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one.

Molecular Properties

Compound Name5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one
PubChem CID46222660
Molecular FormulaC45H67NO9
Molecular Weight766.03 g/mol
Exact Mass765.48
IUPAC Name5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one
SMILESC=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC(C2CCC(=O)O2)=C[C@@H]3[C@@H]2O[C@@]3(C[C@@H](C)C[C@H]2O3)C[C@@H]2O[C@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H](C)[C@@H]2O
InChIInChI=1S/C45H67NO9/c1-26-8-7-9-37-42(22-28(3)30(5)25-46-37)15-12-31(34-10-11-38(47)50-34)20-33(42)40-35-19-27(2)21-44(52-35,54-40)24-36-39(48)29(4)23-43(53-36)16-17-45(55-43)41(6,49)14-13-32(18-26)51-45/h20,27-30,32-36,39-40,48-49H,1,7-19,21-25H2,2-6H3/t27-,28-,29-,30-,32-,33+,34?,35+,36-,39-,40-,41+,42+,43-,44-,45+/m0/s1
InChIKeyKMYKHQRQBUANHP-DSUCQJSVSA-N
XLogP7.48
TPSA125.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.03
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one with MolForge

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Related Compounds

(1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid
CID 162987601
(2S)-2-amino-2-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]acetic acid
CID 101100131
2-[(1R,4S,6R,7R,9S,10E,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
CID 154718647
(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
CID 163024666
(2S)-2-[(1R,4S,6R,7R,9S,10E,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
CID 45267263
2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
CID 139291739
5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
CID 171121137
(1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one
CID 162998237
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 53483843
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-24-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-21-[(2S,3R)-4-hydroxy-2,3-dimethylbutyl]-11,30-dimethyl-16-methylidene-29-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 24851040
4-methyl-2-(9,24,32-trihydroxy-10,13,19,20-tetramethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-2H-furan-5-one
CID 163000530
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 25067771

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one?
The IUPAC name of 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one (CID 46222660) is 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one.
What is the SMILES notation for 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one?
The canonical SMILES for 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one is C=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC(C2CCC(=O)O2)=C[C@@H]3[C@@H]2O[C@@]3(C[C@@H](C)C[C@H]2O3)C[C@@H]2O[C@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H](C)[C@@H]2O.
What is the InChIKey of 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one?
The InChIKey is KMYKHQRQBUANHP-DSUCQJSVSA-N. The full InChI is InChI=1S/C45H67NO9/c1-26-8-7-9-37-42(22-28(3)30(5)25-46-37)15-12-31(34-10-11-38(47)50-34)20-33(42)40-35-19-27(2)21-44(52-35,54-40)24-36-39(48)29(4)23-43(53-36)16-17-45(55-43)41(6,49)14-13-32(18-26)51-45/h20,27-30,32-36,39-40,48-49H,1,7-19,21-25H2,2-6H3/t27-,28-,29-,30-,32-,33+,34?,35+,36-,39-,40-,41+,42+,43-,44-,45+/m0/s1.
What are the key properties of 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one?
5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one has a molecular weight of 766.03 g/mol, XLogP of 7.48, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one is sourced from PubChem (CID 46222660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).