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

C22H25NO5 — CID 118202936

IUPAC(1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2=O)[C@]12CC[C@](O)(C3)C(=O)O2
InChIInChI=1S/C22H25NO5/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/h4-5,10,13,18,26H,2-3,6-9,11-12H2,1H3/t18-,20-,21+,22-/m1/s1
InChIKeyCQCSJQKLJZPTNP-PSWRPDDJSA-N
MW383.44 g/mol
LogP1.82
Rot. Bonds3

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

(1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione (PubChem CID 118202936) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione.

Molecular Properties

Compound Name(1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione
PubChem CID118202936
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2=O)[C@]12CC[C@](O)(C3)C(=O)O2
InChIInChI=1S/C22H25NO5/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/h4-5,10,13,18,26H,2-3,6-9,11-12H2,1H3/t18-,20-,21+,22-/m1/s1
InChIKeyCQCSJQKLJZPTNP-PSWRPDDJSA-N
XLogP1.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1R,8R,9R,10S)-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 126497336
(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
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane
CID 158125918
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
2-(cyclopropylmethyl)-8a-hydroxy-7-(2-hydroxyethyl)-4a-(5-methoxy-2-methylphenyl)-1-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 123696708
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
CID 121389062
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
CID 71530142
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione?
The IUPAC name of (1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione (CID 118202936) is (1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione.
What is the SMILES notation for (1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione?
The canonical SMILES for (1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2=O)[C@]12CC[C@](O)(C3)C(=O)O2.
What is the InChIKey of (1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione?
The InChIKey is CQCSJQKLJZPTNP-PSWRPDDJSA-N. The full InChI is InChI=1S/C22H25NO5/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/h4-5,10,13,18,26H,2-3,6-9,11-12H2,1H3/t18-,20-,21+,22-/m1/s1.
What are the key properties of (1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione?
(1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione has a molecular weight of 383.44 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-triene-8,12-dione is sourced from PubChem (CID 118202936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).