(1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one

C22H21NO3 — CID 102474485

IUPAC(1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one
SMILESCc1ccc2c(c1)[C@H]1COc3c(c(=O)oc4ccc(C)cc34)[C@H]1CN2C
InChIInChI=1S/C22H21NO3/c1-12-4-6-18-14(8-12)17-11-25-21-15-9-13(2)5-7-19(15)26-22(24)20(21)16(17)10-23(18)3/h4-9,16-17H,10-11H2,1-3H3/t16-,17+/m0/s1
InChIKeyVTDNWMVXHWQNRN-DLBZAZTESA-N
MW347.41 g/mol
LogP4.12
Rot. Bonds

About (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one

(1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one (PubChem CID 102474485) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one.

Molecular Properties

Compound Name(1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one
PubChem CID102474485
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one
SMILESCc1ccc2c(c1)[C@H]1COc3c(c(=O)oc4ccc(C)cc34)[C@H]1CN2C
InChIInChI=1S/C22H21NO3/c1-12-4-6-18-14(8-12)17-11-25-21-15-9-13(2)5-7-19(15)26-22(24)20(21)16(17)10-23(18)3/h4-9,16-17H,10-11H2,1-3H3/t16-,17+/m0/s1
InChIKeyVTDNWMVXHWQNRN-DLBZAZTESA-N
XLogP4.12
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one with MolForge

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Related Compounds

(1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one
CID 102474479
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CID 54716867
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CID 54680617
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3-(dihydroxyamino)-6-methyl-2-oxochromen-4-olate
CID 163125433
(3aR)-2,4,7-trimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole
CID 143637572
9-chloro-2-methylbenzo[c]chromen-6-one
CID 10490538
(3R,4S)-3-amino-1,6-dimethyl-3,4-dihydro-2H-quinolin-4-ol
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CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
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Frequently Asked Questions

What is the IUPAC name of (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one?
The IUPAC name of (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one (CID 102474485) is (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one.
What is the SMILES notation for (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one?
The canonical SMILES for (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one is Cc1ccc2c(c1)[C@H]1COc3c(c(=O)oc4ccc(C)cc34)[C@H]1CN2C.
What is the InChIKey of (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one?
The InChIKey is VTDNWMVXHWQNRN-DLBZAZTESA-N. The full InChI is InChI=1S/C22H21NO3/c1-12-4-6-18-14(8-12)17-11-25-21-15-9-13(2)5-7-19(15)26-22(24)20(21)16(17)10-23(18)3/h4-9,16-17H,10-11H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one?
(1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one has a molecular weight of 347.41 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one is sourced from PubChem (CID 102474485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).