(18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione

C35H52N10O6 — CID 131903482

IUPAC(18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
SMILESCOc1ccc2cc1OCc1cn(nn1)CCCN(Cc1cnc(N(C)C)nc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C35H52N10O6/c1-23(2)16-28-33(48)40-31(24(3)46)34(49)36-12-7-8-13-44(20-25-18-37-35(38-19-25)43(4)5)14-9-15-45-21-27(41-42-45)22-51-30-17-26(32(47)39-28)10-11-29(30)50-6/h10-11,17-19,21,23-24,28,31,46H,7-9,12-16,20,22H2,1-6H3,(H,36,49)(H,39,47)(H,40,48)/t24-,28-,31+/m1/s1
InChIKeyZPTOYTGHPWFYTC-HAFIXEQPSA-N
MW708.87 g/mol
LogP1.53
Rot. Bonds7

About (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione

(18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione (PubChem CID 131903482) has the molecular formula C35H52N10O6 and a molecular weight of 708.87 g/mol. Its IUPAC name is (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione.

Molecular Properties

Compound Name(18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
PubChem CID131903482
Molecular FormulaC35H52N10O6
Molecular Weight708.87 g/mol
Exact Mass708.41
IUPAC Name(18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
SMILESCOc1ccc2cc1OCc1cn(nn1)CCCN(Cc1cnc(N(C)C)nc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C35H52N10O6/c1-23(2)16-28-33(48)40-31(24(3)46)34(49)36-12-7-8-13-44(20-25-18-37-35(38-19-25)43(4)5)14-9-15-45-21-27(41-42-45)22-51-30-17-26(32(47)39-28)10-11-29(30)50-6/h10-11,17-19,21,23-24,28,31,46H,7-9,12-16,20,22H2,1-6H3,(H,36,49)(H,39,47)(H,40,48)/t24-,28-,31+/m1/s1
InChIKeyZPTOYTGHPWFYTC-HAFIXEQPSA-N
XLogP1.53
TPSA188.96 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?
The IUPAC name of (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione (CID 131903482) is (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione.
What is the SMILES notation for (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?
The canonical SMILES for (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione is COc1ccc2cc1OCc1cn(nn1)CCCN(Cc1cnc(N(C)C)nc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O.
What is the InChIKey of (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?
The InChIKey is ZPTOYTGHPWFYTC-HAFIXEQPSA-N. The full InChI is InChI=1S/C35H52N10O6/c1-23(2)16-28-33(48)40-31(24(3)46)34(49)36-12-7-8-13-44(20-25-18-37-35(38-19-25)43(4)5)14-9-15-45-21-27(41-42-45)22-51-30-17-26(32(47)39-28)10-11-29(30)50-6/h10-11,17-19,21,23-24,28,31,46H,7-9,12-16,20,22H2,1-6H3,(H,36,49)(H,39,47)(H,40,48)/t24-,28-,31+/m1/s1.
What are the key properties of (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?
(18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione has a molecular weight of 708.87 g/mol, XLogP of 1.53, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (18S,21R)-11-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione is sourced from PubChem (CID 131903482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).