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(19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

C34H47ClN2O6S — CID 138669198

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
SMILESCC[C@@H]1CCCC[C@](COC)(OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C34H47ClN2O6S/c1-4-29-10-5-7-17-34(42-3,23-41-2)30-15-12-26(30)21-37-18-8-6-9-24-19-28(35)14-11-27(24)22-43-32-16-13-25(20-31(32)37)33(38)36-44(29,39)40/h11,13-14,16,19-20,26,29-30H,4-10,12,15,17-18,21-23H2,1-3H3,(H,36,38)/t26-,29+,30+,34+/m0/s1
InChIKeyMKCFNLWDNSOFCX-GHBAYYCUSA-N
MW647.28 g/mol
LogP6.53
Rot. Bonds4

About (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

(19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (PubChem CID 138669198) has the molecular formula C34H47ClN2O6S and a molecular weight of 647.28 g/mol. Its IUPAC name is (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.

Molecular Properties

Compound Name(19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
PubChem CID138669198
Molecular FormulaC34H47ClN2O6S
Molecular Weight647.28 g/mol
Exact Mass646.28
IUPAC Name(19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
SMILESCC[C@@H]1CCCC[C@](COC)(OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C34H47ClN2O6S/c1-4-29-10-5-7-17-34(42-3,23-41-2)30-15-12-26(30)21-37-18-8-6-9-24-19-28(35)14-11-27(24)22-43-32-16-13-25(20-31(32)37)33(38)36-44(29,39)40/h11,13-14,16,19-20,26,29-30H,4-10,12,15,17-18,21-23H2,1-3H3,(H,36,38)/t26-,29+,30+,34+/m0/s1
InChIKeyMKCFNLWDNSOFCX-GHBAYYCUSA-N
XLogP6.53
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.28
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The IUPAC name of (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (CID 138669198) is (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.
What is the SMILES notation for (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The canonical SMILES for (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is CC[C@@H]1CCCC[C@](COC)(OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The InChIKey is MKCFNLWDNSOFCX-GHBAYYCUSA-N. The full InChI is InChI=1S/C34H47ClN2O6S/c1-4-29-10-5-7-17-34(42-3,23-41-2)30-15-12-26(30)21-37-18-8-6-9-24-19-28(35)14-11-27(24)22-43-32-16-13-25(20-31(32)37)33(38)36-44(29,39)40/h11,13-14,16,19-20,26,29-30H,4-10,12,15,17-18,21-23H2,1-3H3,(H,36,38)/t26-,29+,30+,34+/m0/s1.
What are the key properties of (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
(19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one has a molecular weight of 647.28 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is sourced from PubChem (CID 138669198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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