(1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one

C23H30N2O5 — CID 162993815

IUPAC(1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one
SMILESCOc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)[C@@H]4CN(C)CC[C@]21C(=O)C[C@H]34
InChIInChI=1S/C23H30N2O5/c1-12-15-10-24(3)8-7-23-17-5-6-18(29-4)21(28)20(17)25(13(2)26)22(23)16(11-30-12)14(15)9-19(23)27/h5-6,12,14-16,22,28H,7-11H2,1-4H3/t12-,14+,15+,16-,22+,23-/m1/s1
InChIKeyZMWKITKWKKZYEZ-ULRWANMVSA-N
MW414.50 g/mol
LogP1.95
Rot. Bonds1

About (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one

(1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one (PubChem CID 162993815) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one.

Molecular Properties

Compound Name(1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one
PubChem CID162993815
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one
SMILESCOc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)[C@@H]4CN(C)CC[C@]21C(=O)C[C@H]34
InChIInChI=1S/C23H30N2O5/c1-12-15-10-24(3)8-7-23-17-5-6-18(29-4)21(28)20(17)25(13(2)26)22(23)16(11-30-12)14(15)9-19(23)27/h5-6,12,14-16,22,28H,7-11H2,1-4H3/t12-,14+,15+,16-,22+,23-/m1/s1
InChIKeyZMWKITKWKKZYEZ-ULRWANMVSA-N
XLogP1.95
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one with MolForge

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Related Compounds

(1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one
CID 162865710
(1R,6R,8R,11S,23R,24R,25S)-16-hydroxy-17-methoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione
CID 162932556
16,23-dihydroxy-17-methoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-11,15(20),16,18-tetraene-13,21-dione
CID 162974797
1-[(1S,9S,12S,19S)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 102167524
(1R,6R,8R,11S,23R,24R,25S)-16-methoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione
CID 163012788
1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 162910437
methyl (4R)-5',6'-dimethoxy-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
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1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone
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CID 123854280
1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate
CID 144686827
3-hydroxy-4-methoxy-14-methyl-14-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5,8,10-pentaen-12-one
CID 74941880
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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one?
The IUPAC name of (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one (CID 162993815) is (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one.
What is the SMILES notation for (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one?
The canonical SMILES for (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one is COc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)[C@@H]4CN(C)CC[C@]21C(=O)C[C@H]34.
What is the InChIKey of (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one?
The InChIKey is ZMWKITKWKKZYEZ-ULRWANMVSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-12-15-10-24(3)8-7-23-17-5-6-18(29-4)21(28)20(17)25(13(2)26)22(23)16(11-30-12)14(15)9-19(23)27/h5-6,12,14-16,22,28H,7-11H2,1-4H3/t12-,14+,15+,16-,22+,23-/m1/s1.
What are the key properties of (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one?
(1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one has a molecular weight of 414.50 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one is sourced from PubChem (CID 162993815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).