20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one

C24H23N3O3S — CID 176640121

IUPAC20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1ccc(N)c3c1c2CCC3
InChIInChI=1S/C24H23N3O3S/c1-2-24(29)9-20(28)30-11-15-16(24)8-19-22-14(10-27(19)23(15)31)12-4-3-5-13-17(25)6-7-18(26-22)21(12)13/h6-8,29H,2-5,9-11,25H2,1H3
InChIKeyNOSJPHZKQAIVHZ-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.91
Rot. Bonds1

About 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one

20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one (PubChem CID 176640121) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one.

Molecular Properties

Compound Name20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one
PubChem CID176640121
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1ccc(N)c3c1c2CCC3
InChIInChI=1S/C24H23N3O3S/c1-2-24(29)9-20(28)30-11-15-16(24)8-19-22-14(10-27(19)23(15)31)12-4-3-5-13-17(25)6-7-18(26-22)21(12)13/h6-8,29H,2-5,9-11,25H2,1H3
InChIKeyNOSJPHZKQAIVHZ-UHFFFAOYSA-N
XLogP3.91
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(20R)-7-amino-20-ethyl-8-fluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 10004786
20-ethyl-7,20-dihydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 46839093
19-[(E)-3-aminoprop-1-enyl]-10-ethyl-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(24),17,19-heptaene-5,9-dione
CID 15045585
10-[(dimethylamino)methyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 70248016
8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 53392997
(20R)-20-ethyl-6-fluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 10026884
5-ethyl-5-hydroxy-8-oxa-12,19,26-triazahexacyclo[12.12.0.02,12.04,10.016,25.018,23]hexacosa-1(14),2,4(10),15,17,19,21,23,25-nonaene-7,11-dione
CID 57298582
(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
(20R)-20-ethyl-6,7-difluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 10004924
10-amino-10-ethyl-19-methoxy-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 15009217
(10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate
CID 56851525
20-ethyl-6-fluoro-20-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 10500818

Frequently Asked Questions

What is the IUPAC name of 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one?
The IUPAC name of 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one (CID 176640121) is 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one.
What is the SMILES notation for 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one?
The canonical SMILES for 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one is CCC1(O)CC(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1ccc(N)c3c1c2CCC3.
What is the InChIKey of 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one?
The InChIKey is NOSJPHZKQAIVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-24(29)9-20(28)30-11-15-16(24)8-19-22-14(10-27(19)23(15)31)12-4-3-5-13-17(25)6-7-18(26-22)21(12)13/h6-8,29H,2-5,9-11,25H2,1H3.
What are the key properties of 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one?
20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one has a molecular weight of 433.53 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-amino-11-ethyl-11-hydroxy-5-sulfanylidene-8-oxa-4,16-diazahexacyclo[15.7.1.02,15.04,14.06,12.021,25]pentacosa-1,6(12),13,15,17(25),18,20-heptaen-9-one is sourced from PubChem (CID 176640121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).