(5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride

C27H31Cl2N3O7 — CID 70295914

IUPAC(5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OC(CN1CCOCC1)C4.Cl.Cl.O
InChIInChI=1S/C27H27N3O6.2ClH.H2O/c1-2-27(33)20-11-22-24-15(12-30(22)25(31)19(20)14-35-26(27)32)9-17-18-10-16(13-29-5-7-34-8-6-29)36-23(18)4-3-21(17)28-24;;;/h3-4,9,11,16,33H,2,5-8,10,12-14H2,1H3;2*1H;1H2/t16?,27-;;;/m0.../s1
InChIKeyRCKMZPNNSOXDNA-JOUWHTIASA-N
MW580.47 g/mol
LogP1.73
Rot. Bonds3

About (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride

(5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride (PubChem CID 70295914) has the molecular formula C27H31Cl2N3O7 and a molecular weight of 580.47 g/mol. Its IUPAC name is (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride.

Molecular Properties

Compound Name(5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride
PubChem CID70295914
Molecular FormulaC27H31Cl2N3O7
Molecular Weight580.47 g/mol
Exact Mass579.15
IUPAC Name(5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OC(CN1CCOCC1)C4.Cl.Cl.O
InChIInChI=1S/C27H27N3O6.2ClH.H2O/c1-2-27(33)20-11-22-24-15(12-30(22)25(31)19(20)14-35-26(27)32)9-17-18-10-16(13-29-5-7-34-8-6-29)36-23(18)4-3-21(17)28-24;;;/h3-4,9,11,16,33H,2,5-8,10,12-14H2,1H3;2*1H;1H2/t16?,27-;;;/m0.../s1
InChIKeyRCKMZPNNSOXDNA-JOUWHTIASA-N
XLogP1.73
TPSA134.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride?
The IUPAC name of (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride (CID 70295914) is (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride.
What is the SMILES notation for (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride?
The canonical SMILES for (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OC(CN1CCOCC1)C4.Cl.Cl.O.
What is the InChIKey of (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride?
The InChIKey is RCKMZPNNSOXDNA-JOUWHTIASA-N. The full InChI is InChI=1S/C27H27N3O6.2ClH.H2O/c1-2-27(33)20-11-22-24-15(12-30(22)25(31)19(20)14-35-26(27)32)9-17-18-10-16(13-29-5-7-34-8-6-29)36-23(18)4-3-21(17)28-24;;;/h3-4,9,11,16,33H,2,5-8,10,12-14H2,1H3;2*1H;1H2/t16?,27-;;;/m0.../s1.
What are the key properties of (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride?
(5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride has a molecular weight of 580.47 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-hydroxy-18-(morpholin-4-ylmethyl)-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaene-6,10-dione;hydrate;dihydrochloride is sourced from PubChem (CID 70295914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).