(19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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

C30H37N5O5 — CID 170413467

About (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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

(19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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 (PubChem CID 170413467) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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.

Molecular Properties

• Compound Name: (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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
• PubChem CID: 170413467
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OCN4C[C@@H](C)NC[C@@H]4C)ccc3nc2-1
• InChI: InChI=1S/C30H37N5O5/c1-6-30(38)23-10-25-27-19(13-35(25)28(36)22(23)15-39-29(30)37)9-20-21(14-33(4)5)26(8-7-24(20)32-27)40-16-34-12-17(2)31-11-18(34)3/h7-10,17-18,31,38H,6,11-16H2,1-5H3/t17-,18+,30+/m1/s1
• InChIKey: XDWQNGFAKVBVJU-ITYGUNAYSA-N
• XLogP: 2.16
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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?

The IUPAC name of (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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 170413467) is (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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.

What is the SMILES notation for (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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?

The canonical SMILES for (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OCN4C[C@@H](C)NC[C@@H]4C)ccc3nc2-1.

What is the InChIKey of (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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?

The InChIKey is XDWQNGFAKVBVJU-ITYGUNAYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-6-30(38)23-10-25-27-19(13-35(25)28(36)22(23)15-39-29(30)37)9-20-21(14-33(4)5)26(8-7-24(20)32-27)40-16-34-12-17(2)31-11-18(34)3/h7-10,17-18,31,38H,6,11-16H2,1-5H3/t17-,18+,30+/m1/s1.

What are the key properties of (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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?

(19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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 has a molecular weight of 547.66 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-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 is sourced from PubChem (CID 170413467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).