14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one

C32H33NO9 — CID 162909682

IUPAC14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one
SMILESCCc1c[nH]c2c1C1CC#CCC(=O)c3c(C)cc4cc(OC)cc(c4c3O)OC3OC(C(O)C(O)C3O)C1(O)C=C2
InChIInChI=1S/C32H33NO9/c1-4-16-14-33-20-9-10-32(39)19(24(16)20)7-5-6-8-21(34)23-15(2)11-17-12-18(40-3)13-22(25(17)26(23)35)41-31-29(38)27(36)28(37)30(32)42-31/h9-14,19,27-31,33,35-39H,4,7-8H2,1-3H3
InChIKeyMWQLNOVNOYEWEF-UHFFFAOYSA-N
MW575.61 g/mol
LogP2.46
Rot. Bonds2

About 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one

14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one (PubChem CID 162909682) has the molecular formula C32H33NO9 and a molecular weight of 575.61 g/mol. Its IUPAC name is 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one.

Molecular Properties

Compound Name14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one
PubChem CID162909682
Molecular FormulaC32H33NO9
Molecular Weight575.61 g/mol
Exact Mass575.22
IUPAC Name14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one
SMILESCCc1c[nH]c2c1C1CC#CCC(=O)c3c(C)cc4cc(OC)cc(c4c3O)OC3OC(C(O)C(O)C3O)C1(O)C=C2
InChIInChI=1S/C32H33NO9/c1-4-16-14-33-20-9-10-32(39)19(24(16)20)7-5-6-8-21(34)23-15(2)11-17-12-18(40-3)13-22(25(17)26(23)35)41-31-29(38)27(36)28(37)30(32)42-31/h9-14,19,27-31,33,35-39H,4,7-8H2,1-3H3
InChIKeyMWQLNOVNOYEWEF-UHFFFAOYSA-N
XLogP2.46
TPSA161.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one with MolForge

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Related Compounds

11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one
CID 162835548
(3R,4R,5S,6S,7S,8R,9R)-9-(2-aminoethyl)-4,5,6,8,23-pentahydroxy-20-methoxy-16-methyl-2,24-dioxatetracyclo[13.6.2.13,7.018,22]tetracosa-1(22),15(23),16,18,20-pentaen-11-yn-14-one
CID 162955108
11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one
CID 162827840
1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 163055546
6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
CID 163030764
2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde
CID 163038197
(3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal
CID 162932686
1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162987996
(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
CID 139590311
(4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one
CID 162985370
23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
CID 163046604
(1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one
CID 139193043

Frequently Asked Questions

What is the IUPAC name of 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one?
The IUPAC name of 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one (CID 162909682) is 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one.
What is the SMILES notation for 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one?
The canonical SMILES for 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one is CCc1c[nH]c2c1C1CC#CCC(=O)c3c(C)cc4cc(OC)cc(c4c3O)OC3OC(C(O)C(O)C3O)C1(O)C=C2.
What is the InChIKey of 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one?
The InChIKey is MWQLNOVNOYEWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO9/c1-4-16-14-33-20-9-10-32(39)19(24(16)20)7-5-6-8-21(34)23-15(2)11-17-12-18(40-3)13-22(25(17)26(23)35)41-31-29(38)27(36)28(37)30(32)42-31/h9-14,19,27-31,33,35-39H,4,7-8H2,1-3H3.
What are the key properties of 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one?
14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one has a molecular weight of 575.61 g/mol, XLogP of 2.46, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-4,5,6,8,30-pentahydroxy-27-methoxy-23-methyl-2,31-dioxa-12-azahexacyclo[20.6.2.13,7.08,16.011,15.025,29]hentriaconta-1(29),9,11(15),13,22(30),23,25,27-octaen-18-yn-21-one is sourced from PubChem (CID 162909682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).