(10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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

C27H28ClN3O5 — CID 170428681

About (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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

(10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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 (PubChem CID 170428681) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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.

Molecular Properties

• Compound Name: (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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
• PubChem CID: 170428681
• Molecular Formula: C27H28ClN3O5
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.17
• IUPAC Name: (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c(C)c3c1c2[C@@H](NC[C@@H](C)O)CC3
• InChI: InChI=1S/C27H28ClN3O5/c1-4-27(35)17-7-21-24-15(10-31(21)25(33)16(17)11-36-26(27)34)23-19(29-9-12(2)32)6-5-14-13(3)18(28)8-20(30-24)22(14)23/h7-8,12,19,29,32,35H,4-6,9-11H2,1-3H3/t12-,19+,27+/m1/s1
• InChIKey: ARRKXYANXSQSRV-FUVRAYFUSA-N
• XLogP: 3.00
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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?

The IUPAC name of (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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 170428681) is (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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.

What is the SMILES notation for (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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?

The canonical SMILES for (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c(C)c3c1c2[C@@H](NC[C@@H](C)O)CC3.

What is the InChIKey of (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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?

The InChIKey is ARRKXYANXSQSRV-FUVRAYFUSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c1-4-27(35)17-7-21-24-15(10-31(21)25(33)16(17)11-36-26(27)34)23-19(29-9-12(2)32)6-5-14-13(3)18(28)8-20(30-24)22(14)23/h7-8,12,19,29,32,35H,4-6,9-11H2,1-3H3/t12-,19+,27+/m1/s1.

What are the key properties of (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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?

(10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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 has a molecular weight of 509.99 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-19-methyl-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 is sourced from PubChem (CID 170428681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).