(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one

C22H27NO5 — CID 126482156

IUPAC(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H]([C@@H]2O)[C@]12CC[C@](O)(C3)C(=O)O2
InChIInChI=1S/C22H27NO5/c1-27-14-4-5-15-16(10-14)20-8-9-23(11-13-2-3-13)18(17(15)24)22(20)7-6-21(26,12-20)19(25)28-22/h4-5,10,13,17-18,24,26H,2-3,6-9,11-12H2,1H3/t17-,18-,20-,21+,22-/m1/s1
InChIKeyLIQFBPYTWQDTJN-FTSHXLFYSA-N
MW385.46 g/mol
LogP1.67
Rot. Bonds3

About (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one

(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one (PubChem CID 126482156) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one.

Molecular Properties

Compound Name(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one
PubChem CID126482156
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H]([C@@H]2O)[C@]12CC[C@](O)(C3)C(=O)O2
InChIInChI=1S/C22H27NO5/c1-27-14-4-5-15-16(10-14)20-8-9-23(11-13-2-3-13)18(17(15)24)22(20)7-6-21(26,12-20)19(25)28-22/h4-5,10,13,17-18,24,26H,2-3,6-9,11-12H2,1H3/t17-,18-,20-,21+,22-/m1/s1
InChIKeyLIQFBPYTWQDTJN-FTSHXLFYSA-N
XLogP1.67
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one?
The IUPAC name of (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one (CID 126482156) is (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one.
What is the SMILES notation for (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one?
The canonical SMILES for (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H]([C@@H]2O)[C@]12CC[C@](O)(C3)C(=O)O2.
What is the InChIKey of (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one?
The InChIKey is LIQFBPYTWQDTJN-FTSHXLFYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-27-14-4-5-15-16(10-14)20-8-9-23(11-13-2-3-13)18(17(15)24)22(20)7-6-21(26,12-20)19(25)28-22/h4-5,10,13,17-18,24,26H,2-3,6-9,11-12H2,1H3/t17-,18-,20-,21+,22-/m1/s1.
What are the key properties of (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one?
(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one has a molecular weight of 385.46 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one is sourced from PubChem (CID 126482156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).