(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

C29H27NO10 — CID 163053453

IUPAC(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
SMILESCCc1cc2c3c4c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc5c(c(=O)c2c1O)[C@H](O)CC[C@@H]5O)C[C@@H]4OCO3
InChIInChI=1S/C29H27NO10/c1-4-10-7-11-17(29(36)30(10)2)23(34)20-16-12(8-15-19(20)25(11)39-9-38-15)26(37-3)28-21(22(16)33)24(35)18-13(31)5-6-14(32)27(18)40-28/h7,13-15,31-34H,4-6,8-9H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeySLGIZIDCEVQLHR-ILXRZTDVSA-N
MW549.53 g/mol
LogP3.12
Rot. Bonds2

About (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

(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 (PubChem CID 163053453) has the molecular formula C29H27NO10 and a molecular weight of 549.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163053453
Molecular FormulaC29H27NO10
Molecular Weight549.53 g/mol
Exact Mass549.16
IUPAC Name(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
SMILESCCc1cc2c3c4c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc5c(c(=O)c2c1O)[C@H](O)CC[C@@H]5O)C[C@@H]4OCO3
InChIInChI=1S/C29H27NO10/c1-4-10-7-11-17(29(36)30(10)2)23(34)20-16-12(8-15-19(20)25(11)39-9-38-15)26(37-3)28-21(22(16)33)24(35)18-13(31)5-6-14(32)27(18)40-28/h7,13-15,31-34H,4-6,8-9H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeySLGIZIDCEVQLHR-ILXRZTDVSA-N
XLogP3.12
TPSA160.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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
(19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione
CID 132526183
(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
(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
(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
4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one
CID 155926953
(12S,13R)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
CID 102470959
(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
CID 102470958
3-hydroxy-5-methyl-2,3-dihydrofuro[3,2-c]quinolin-4-one
CID 15329366
1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one
CID 102309690
(1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one
CID 102237097

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc2c3c4c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc5c(c(=O)c2c1O)[C@H](O)CC[C@@H]5O)C[C@@H]4OCO3.
What is the InChIKey of (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?
The InChIKey is SLGIZIDCEVQLHR-ILXRZTDVSA-N. The full InChI is InChI=1S/C29H27NO10/c1-4-10-7-11-17(29(36)30(10)2)23(34)20-16-12(8-15-19(20)25(11)39-9-38-15)26(37-3)28-21(22(16)33)24(35)18-13(31)5-6-14(32)27(18)40-28/h7,13-15,31-34H,4-6,8-9H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.53 g/mol, XLogP of 3.12, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163053453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).