(10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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

C26H27N3O7 — CID 176882055

IUPAC(10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c([C@H](C)NC(C)(C)O)ccc3c1c2OCO3
InChIInChI=1S/C26H27N3O7/c1-5-26(33)16-8-17-20-14(9-29(17)23(30)15(16)10-34-24(26)31)22-19-18(35-11-36-22)7-6-13(21(19)27-20)12(2)28-25(3,4)32/h6-8,12,28,32-33H,5,9-11H2,1-4H3/t12-,26-/m0/s1
InChIKeyUBGLCGPZBCOPQB-QDXKXIGTSA-N
MW493.52 g/mol
LogP2.19
Rot. Bonds4

About (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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

(10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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 (PubChem CID 176882055) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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.

Molecular Properties

Compound Name(10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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
PubChem CID176882055
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name(10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c([C@H](C)NC(C)(C)O)ccc3c1c2OCO3
InChIInChI=1S/C26H27N3O7/c1-5-26(33)16-8-17-20-14(9-29(17)23(30)15(16)10-34-24(26)31)22-19-18(35-11-36-22)7-6-13(21(19)27-20)12(2)28-25(3,4)32/h6-8,12,28,32-33H,5,9-11H2,1-4H3/t12-,26-/m0/s1
InChIKeyUBGLCGPZBCOPQB-QDXKXIGTSA-N
XLogP2.19
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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 with MolForge

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Related Compounds

(19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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 176882054
(19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-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 176882048
5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 19608474
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571743
(5S)-14-(aminomethyl)-16-bromo-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 165141181
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
(5S)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571917
(19S)-8-[1-(dimethylamino)ethyl]-5,19-diethyl-19-hydroxy-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 143527554
2-amino-N-[(2S)-4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butan-2-yl]acetamide
CID 171408148
(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6,7-difluoro-19-hydroxy-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 172508450
5-ethyl-5-hydroxy-14-[2-(propan-2-ylamino)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 15513746
(10S,26S)-26-amino-10-ethyl-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione
CID 170346980

Frequently Asked Questions

What is the IUPAC name of (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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?
The IUPAC name of (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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 176882055) is (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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.
What is the SMILES notation for (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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?
The canonical SMILES for (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c([C@H](C)NC(C)(C)O)ccc3c1c2OCO3.
What is the InChIKey of (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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?
The InChIKey is UBGLCGPZBCOPQB-QDXKXIGTSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-5-26(33)16-8-17-20-14(9-29(17)23(30)15(16)10-34-24(26)31)22-19-18(35-11-36-22)7-6-13(21(19)27-20)12(2)28-25(3,4)32/h6-8,12,28,32-33H,5,9-11H2,1-4H3/t12-,26-/m0/s1.
What are the key properties of (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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?
(10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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 has a molecular weight of 493.52 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-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 is sourced from PubChem (CID 176882055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).