(11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

C29H36N6O3 — CID 170184616

IUPAC(11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESCOCc1cc2nc3n(c2cc1C(C)C)C[C@H](C)CCCOc1c(cnn1C)-c1cc(cc(C)n1)C(=O)N3
InChIInChI=1S/C29H36N6O3/c1-17(2)22-13-26-25(12-21(22)16-37-6)32-29-33-27(36)20-10-19(4)31-24(11-20)23-14-30-34(5)28(23)38-9-7-8-18(3)15-35(26)29/h10-14,17-18H,7-9,15-16H2,1-6H3,(H,32,33,36)/t18-/m1/s1
InChIKeyJDPYTOGMMQZVIP-GOSISDBHSA-N
MW516.65 g/mol
LogP5.47
Rot. Bonds3

About (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

(11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (PubChem CID 170184616) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.

Molecular Properties

Compound Name(11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
PubChem CID170184616
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name(11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESCOCc1cc2nc3n(c2cc1C(C)C)C[C@H](C)CCCOc1c(cnn1C)-c1cc(cc(C)n1)C(=O)N3
InChIInChI=1S/C29H36N6O3/c1-17(2)22-13-26-25(12-21(22)16-37-6)32-29-33-27(36)20-10-19(4)31-24(11-20)23-14-30-34(5)28(23)38-9-7-8-18(3)15-35(26)29/h10-14,17-18H,7-9,15-16H2,1-6H3,(H,32,33,36)/t18-/m1/s1
InChIKeyJDPYTOGMMQZVIP-GOSISDBHSA-N
XLogP5.47
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The IUPAC name of (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (CID 170184616) is (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.
What is the SMILES notation for (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The canonical SMILES for (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is COCc1cc2nc3n(c2cc1C(C)C)C[C@H](C)CCCOc1c(cnn1C)-c1cc(cc(C)n1)C(=O)N3.
What is the InChIKey of (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The InChIKey is JDPYTOGMMQZVIP-GOSISDBHSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-17(2)22-13-26-25(12-21(22)16-37-6)32-29-33-27(36)20-10-19(4)31-24(11-20)23-14-30-34(5)28(23)38-9-7-8-18(3)15-35(26)29/h10-14,17-18H,7-9,15-16H2,1-6H3,(H,32,33,36)/t18-/m1/s1.
What are the key properties of (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
(11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one has a molecular weight of 516.65 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is sourced from PubChem (CID 170184616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).