(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

C26H31NO9 — CID 162955108

IUPAC(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
SMILESCOc1cc2c3c(O)c(c(C)cc3c1)C(=O)CC#CC[C@H](CCN)[C@@H](O)[C@@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H31NO9/c1-12-9-14-10-15(34-2)11-17-19(14)21(30)18(12)16(28)6-4-3-5-13(7-8-27)20(29)25-23(32)22(31)24(33)26(35-17)36-25/h9-11,13,20,22-26,29-33H,5-8,27H2,1-2H3/t13-,20-,22+,23+,24-,25+,26+/m1/s1
InChIKeyLYSLUSWXJPPPCG-FKFQHFAKSA-N
MW501.53 g/mol
LogP0.35
Rot. Bonds3

About (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

(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 (PubChem CID 162955108) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162955108
Molecular FormulaC26H31NO9
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name(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
SMILESCOc1cc2c3c(O)c(c(C)cc3c1)C(=O)CC#CC[C@H](CCN)[C@@H](O)[C@@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H31NO9/c1-12-9-14-10-15(34-2)11-17-19(14)21(30)18(12)16(28)6-4-3-5-13(7-8-27)20(29)25-23(32)22(31)24(33)26(35-17)36-25/h9-11,13,20,22-26,29-33H,5-8,27H2,1-2H3/t13-,20-,22+,23+,24-,25+,26+/m1/s1
InChIKeyLYSLUSWXJPPPCG-FKFQHFAKSA-N
XLogP0.35
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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
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
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
(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
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,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-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 162961477
(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
CID 139590311
(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-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 162885975
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
1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 156582430
(4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one
CID 162985370

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CC#CC[C@H](CCN)[C@@H](O)[C@@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is LYSLUSWXJPPPCG-FKFQHFAKSA-N. The full InChI is InChI=1S/C26H31NO9/c1-12-9-14-10-15(34-2)11-17-19(14)21(30)18(12)16(28)6-4-3-5-13(7-8-27)20(29)25-23(32)22(31)24(33)26(35-17)36-25/h9-11,13,20,22-26,29-33H,5-8,27H2,1-2H3/t13-,20-,22+,23+,24-,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.53 g/mol, XLogP of 0.35, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162955108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).