(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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

C33H45N9O7 — CID 131907155

IUPAC(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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(C(=O)c1cncnc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C33H45N9O7/c1-21(2)14-26-31(45)38-29(22(3)43)32(46)36-10-5-6-11-41(33(47)24-16-34-20-35-17-24)12-7-13-42-18-25(39-40-42)19-49-28-15-23(30(44)37-26)8-9-27(28)48-4/h8-9,15-18,20-22,26,29,43H,5-7,10-14,19H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)/t22-,26-,29+/m1/s1
InChIKeyUSDXZFZEAKKAKV-DPOVLBOKSA-N
MW679.78 g/mol
LogP1.11
Rot. Bonds5

About (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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 131907155) has the molecular formula C33H45N9O7 and a molecular weight of 679.78 g/mol. Its IUPAC name is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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 CID131907155
Molecular FormulaC33H45N9O7
Molecular Weight679.78 g/mol
Exact Mass679.34
IUPAC Name(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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(C(=O)c1cncnc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C33H45N9O7/c1-21(2)14-26-31(45)38-29(22(3)43)32(46)36-10-5-6-11-41(33(47)24-16-34-20-35-17-24)12-7-13-42-18-25(39-40-42)19-49-28-15-23(30(44)37-26)8-9-27(28)48-4/h8-9,15-18,20-22,26,29,43H,5-7,10-14,19H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)/t22-,26-,29+/m1/s1
InChIKeyUSDXZFZEAKKAKV-DPOVLBOKSA-N
XLogP1.11
TPSA202.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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 131907155) is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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(C(=O)c1cncnc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O.
What is the InChIKey of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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 USDXZFZEAKKAKV-DPOVLBOKSA-N. The full InChI is InChI=1S/C33H45N9O7/c1-21(2)14-26-31(45)38-29(22(3)43)32(46)36-10-5-6-11-41(33(47)24-16-34-20-35-17-24)12-7-13-42-18-25(39-40-42)19-49-28-15-23(30(44)37-26)8-9-27(28)48-4/h8-9,15-18,20-22,26,29,43H,5-7,10-14,19H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)/t22-,26-,29+/m1/s1.
What are the key properties of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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 679.78 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(pyrimidine-5-carbonyl)-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 131907155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).