(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione

C40H45NO15 — CID 162969602

IUPAC(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
SMILESC[C@@H]1O[C@H](O[C@H]2C[C@H](O)c3c(oc4c5c6c(c(O)c4c3=O)-c3c(cc4c(c3O)C(=O)N3CCO[C@@]3(C)C4)C[C@H]6OCO5)[C@@H]2O)CC[C@@H]1O[C@@H]1CC[C@H](O)[C@@H](C)O1
InChIInChI=1S/C40H45NO15/c1-15-19(42)4-6-24(52-15)54-21-5-7-25(53-16(21)2)55-23-12-20(43)28-34(46)31-35(47)30-26-17(10-18-13-40(3)41(8-9-51-40)39(48)27(18)33(26)45)11-22-29(30)37(50-14-49-22)38(31)56-36(28)32(23)44/h10,15-16,19-25,32,42-45,47H,4-9,11-14H2,1-3H3/t15-,16+,19+,20+,21+,22-,23+,24-,25-,32-,40+/m1/s1
InChIKeyZDEHLGNKHHJJAC-JYCNBGAFSA-N
MW779.79 g/mol
LogP3.23
Rot. Bonds4

About (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione

(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione (PubChem CID 162969602) has the molecular formula C40H45NO15 and a molecular weight of 779.79 g/mol. Its IUPAC name is (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione.

Molecular Properties

Compound Name(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
PubChem CID162969602
Molecular FormulaC40H45NO15
Molecular Weight779.79 g/mol
Exact Mass779.28
IUPAC Name(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
SMILESC[C@@H]1O[C@H](O[C@H]2C[C@H](O)c3c(oc4c5c6c(c(O)c4c3=O)-c3c(cc4c(c3O)C(=O)N3CCO[C@@]3(C)C4)C[C@H]6OCO5)[C@@H]2O)CC[C@@H]1O[C@@H]1CC[C@H](O)[C@@H](C)O1
InChIInChI=1S/C40H45NO15/c1-15-19(42)4-6-24(52-15)54-21-5-7-25(53-16(21)2)55-23-12-20(43)28-34(46)31-35(47)30-26-17(10-18-13-40(3)41(8-9-51-40)39(48)27(18)33(26)45)11-22-29(30)37(50-14-49-22)38(31)56-36(28)32(23)44/h10,15-16,19-25,32,42-45,47H,4-9,11-14H2,1-3H3/t15-,16+,19+,20+,21+,22-,23+,24-,25-,32-,40+/m1/s1
InChIKeyZDEHLGNKHHJJAC-JYCNBGAFSA-N
XLogP3.23
TPSA216.28 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.79
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione with MolForge

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Related Compounds

(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
CID 163062408
2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
CID 11468751
(13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione
CID 139588977
(7R,10S,17S)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
CID 163053453
(7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
CID 20834269
3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 78183248
5,10-dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione
CID 76513741
2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid
CID 74396823
(2R,3S,6R)-2-methyl-6-[(2R,3S,6R)-2-methyl-6-[(2R,3S,6S)-2-methyl-6-phenylmethoxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-3-ol
CID 102291667
4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid
CID 73092524
(3S,6R,8R)-15-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-6,8,14-trihydroxy-3-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-18-(4-hydroxyphenyl)-6-methyl-20-oxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),9,13,15,17-hexaene-4,12,19-trione
CID 3086507
methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
CID 137256752

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione?
The IUPAC name of (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione (CID 162969602) is (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione.
What is the SMILES notation for (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione?
The canonical SMILES for (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione is C[C@@H]1O[C@H](O[C@H]2C[C@H](O)c3c(oc4c5c6c(c(O)c4c3=O)-c3c(cc4c(c3O)C(=O)N3CCO[C@@]3(C)C4)C[C@H]6OCO5)[C@@H]2O)CC[C@@H]1O[C@@H]1CC[C@H](O)[C@@H](C)O1.
What is the InChIKey of (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione?
The InChIKey is ZDEHLGNKHHJJAC-JYCNBGAFSA-N. The full InChI is InChI=1S/C40H45NO15/c1-15-19(42)4-6-24(52-15)54-21-5-7-25(53-16(21)2)55-23-12-20(43)28-34(46)31-35(47)30-26-17(10-18-13-40(3)41(8-9-51-40)39(48)27(18)33(26)45)11-22-29(30)37(50-14-49-22)38(31)56-36(28)32(23)44/h10,15-16,19-25,32,42-45,47H,4-9,11-14H2,1-3H3/t15-,16+,19+,20+,21+,22-,23+,24-,25-,32-,40+/m1/s1.
What are the key properties of (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione?
(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione has a molecular weight of 779.79 g/mol, XLogP of 3.23, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-[(2R,5S,6S)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione is sourced from PubChem (CID 162969602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).