(7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione

C27H21N3O5 — CID 170214645

IUPAC(7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3oc4ccccc4c3cc1c2CN
InChIInChI=1S/C27H21N3O5/c1-2-27(33)19-8-21-24-17(11-30(21)25(31)18(19)12-34-26(27)32)16(10-28)14-7-15-13-5-3-4-6-22(13)35-23(15)9-20(14)29-24/h3-9,33H,2,10-12,28H2,1H3/t27-/m0/s1
InChIKeyGQWVNTUWXFYCSF-MHZLTWQESA-N
MW467.48 g/mol
LogP3.44
Rot. Bonds2

About (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione

(7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione (PubChem CID 170214645) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione.

Molecular Properties

Compound Name(7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione
PubChem CID170214645
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Name(7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3oc4ccccc4c3cc1c2CN
InChIInChI=1S/C27H21N3O5/c1-2-27(33)19-8-21-24-17(11-30(21)25(31)18(19)12-34-26(27)32)16(10-28)14-7-15-13-5-3-4-6-22(13)35-23(15)9-20(14)29-24/h3-9,33H,2,10-12,28H2,1H3/t27-/m0/s1
InChIKeyGQWVNTUWXFYCSF-MHZLTWQESA-N
XLogP3.44
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione with MolForge

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Related Compounds

(19S)-19-ethyl-19-hydroxy-10-[2-(methylamino)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 155444695
(19S)-10-benzyl-19-ethyl-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 13192383
(19S)-19-ethyl-19-hydroxy-10-(5-hydroxypentyl)-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 53378522
(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione
CID 165141105
(19S)-19-ethyl-19-hydroxy-10-propanoyl-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 15406058
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-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 171408325
(19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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 170219019
(19R)-19-ethyl-19-hydroxy-10-[2-[methyl(propan-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 174243696
(19S)-7-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl]peroxy]-10,19-diethyl-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 155779325
(19S)-19-ethyl-19-hydroxy-10-(1,1,2,2-tetradeuterio-2-trimethylsilylethyl)-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 66575688
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-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 15916820
(19S)-10-[2-(butylamino)ethyl]-19-ethyl-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 176837858

Frequently Asked Questions

What is the IUPAC name of (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione?
The IUPAC name of (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione (CID 170214645) is (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione.
What is the SMILES notation for (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione?
The canonical SMILES for (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3oc4ccccc4c3cc1c2CN.
What is the InChIKey of (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione?
The InChIKey is GQWVNTUWXFYCSF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H21N3O5/c1-2-27(33)19-8-21-24-17(11-30(21)25(31)18(19)12-34-26(27)32)16(10-28)14-7-15-13-5-3-4-6-22(13)35-23(15)9-20(14)29-24/h3-9,33H,2,10-12,28H2,1H3/t27-/m0/s1.
What are the key properties of (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione?
(7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione has a molecular weight of 467.48 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione is sourced from PubChem (CID 170214645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).