(19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one

C30H37N3O3 — CID 170321656

IUPAC(19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccccc3c2CCN(C(C)C)C(C)(C)C)[C@@]1(O)CC
InChIInChI=1S/C30H37N3O3/c1-8-30(35)19(4)36-17-23-24(30)15-26-27-22(16-32(26)28(23)34)20(21-11-9-10-12-25(21)31-27)13-14-33(18(2)3)29(5,6)7/h9-12,15,18,35H,4,8,13-14,16-17H2,1-3,5-7H3/t30-/m1/s1
InChIKeyKXTGFQOVWSQTJO-SSEXGKCCSA-N
MW487.64 g/mol
LogP5.12
Rot. Bonds5

About (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one

(19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one (PubChem CID 170321656) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one.

Molecular Properties

Compound Name(19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
PubChem CID170321656
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name(19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccccc3c2CCN(C(C)C)C(C)(C)C)[C@@]1(O)CC
InChIInChI=1S/C30H37N3O3/c1-8-30(35)19(4)36-17-23-24(30)15-26-27-22(16-32(26)28(23)34)20(21-11-9-10-12-25(21)31-27)13-14-33(18(2)3)29(5,6)7/h9-12,15,18,35H,4,8,13-14,16-17H2,1-3,5-7H3/t30-/m1/s1
InChIKeyKXTGFQOVWSQTJO-SSEXGKCCSA-N
XLogP5.12
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one with MolForge

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Related Compounds

(19S)-10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 170067493
(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)-10-[2-(dimethylamino)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 170067970
(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
(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)-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)-10,19-diethyl-19-hydroxy-18-methylidene-7-propan-2-yloxy-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-14-one
CID 170321855
(19S)-19-ethyl-19-hydroxy-10-[2-[3-hydroxypropyl(dimethyl)silyl]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 25260613
(19S)-19-ethyl-7,19-dihydroxy-10-[[hydroxy(dimethyl)silyl]methyl]-18-methylidene-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-14-one
CID 165016652
(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
N-[2-[(19S)-19-hydroxy-19-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-N-propan-2-ylacetamide
CID 139295241

Frequently Asked Questions

What is the IUPAC name of (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
The IUPAC name of (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one (CID 170321656) is (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one.
What is the SMILES notation for (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
The canonical SMILES for (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccccc3c2CCN(C(C)C)C(C)(C)C)[C@@]1(O)CC.
What is the InChIKey of (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
The InChIKey is KXTGFQOVWSQTJO-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-8-30(35)19(4)36-17-23-24(30)15-26-27-22(16-32(26)28(23)34)20(21-11-9-10-12-25(21)31-27)13-14-33(18(2)3)29(5,6)7/h9-12,15,18,35H,4,8,13-14,16-17H2,1-3,5-7H3/t30-/m1/s1.
What are the key properties of (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
(19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one has a molecular weight of 487.64 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one is sourced from PubChem (CID 170321656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).