(10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane

C25H29N3O4 — CID 91563080

IUPAC(10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane
SMILESCC.CC.C[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2C(N)C3
InChIInChI=1S/C21H17N3O4.2C2H6/c1-21(27)12-6-15-18-10(7-24(15)19(25)11(12)8-28-20(21)26)17-13(22)5-9-3-2-4-14(23-18)16(9)17;2*1-2/h2-4,6,13,27H,5,7-8,22H2,1H3;2*1-2H3/t13?,21-;;/m0../s1
InChIKeyNPJOEYJCCZPUIG-ZMKSEYJFSA-N
MW435.52 g/mol
LogP3.30
Rot. Bonds

About (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane

(10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane (PubChem CID 91563080) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane.

Molecular Properties

Compound Name(10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane
PubChem CID91563080
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane
SMILESCC.CC.C[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2C(N)C3
InChIInChI=1S/C21H17N3O4.2C2H6/c1-21(27)12-6-15-18-10(7-24(15)19(25)11(12)8-28-20(21)26)17-13(22)5-9-3-2-4-14(23-18)16(9)17;2*1-2/h2-4,6,13,27H,5,7-8,22H2,1H3;2*1-2H3/t13?,21-;;/m0../s1
InChIKeyNPJOEYJCCZPUIG-ZMKSEYJFSA-N
XLogP3.30
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane with MolForge

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Related Compounds

(10S)-10-ethyl-10-hydroxy-8,22-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 10023268
(10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride
CID 70164422
(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 15334829
(10S,23R)-23-amino-18-fluoro-10-hydroxy-10,19,23-trimethyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170440037
(19S)-7,19-dihydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 59072389
19-ethyl-19-hydroxy-8,10-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10429595
actinium;(19S)-7,19-dihydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 59072388
(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 170346319
(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-23-(methylamino)-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 144604537
8-chloro-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 76510529
(19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol
CID 90861509
(10S)-19-amino-10-ethyl-10-hydroxy-23-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 176640104

Frequently Asked Questions

What is the IUPAC name of (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane?
The IUPAC name of (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane (CID 91563080) is (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane.
What is the SMILES notation for (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane?
The canonical SMILES for (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane is CC.CC.C[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2C(N)C3.
What is the InChIKey of (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane?
The InChIKey is NPJOEYJCCZPUIG-ZMKSEYJFSA-N. The full InChI is InChI=1S/C21H17N3O4.2C2H6/c1-21(27)12-6-15-18-10(7-24(15)19(25)11(12)8-28-20(21)26)17-13(22)5-9-3-2-4-14(23-18)16(9)17;2*1-2/h2-4,6,13,27H,5,7-8,22H2,1H3;2*1-2H3/t13?,21-;;/m0../s1.
What are the key properties of (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane?
(10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane has a molecular weight of 435.52 g/mol, XLogP of 3.30, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane is sourced from PubChem (CID 91563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).