(19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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

C28H30N2O5 — CID 45269038

IUPAC(19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C1CCCCCC1
InChIInChI=1S/C28H30N2O5/c1-3-28(33)21-13-23-25-19(14-30(23)26(31)20(21)15-35-27(28)32)24(16-8-6-4-5-7-9-16)18-12-17(34-2)10-11-22(18)29-25/h10-13,16,33H,3-9,14-15H2,1-2H3/t28-/m0/s1
InChIKeyCRCPFDJDGRZJOW-NDEPHWFRSA-N
MW474.56 g/mol
LogP4.53
Rot. Bonds3

About (19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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 45269038) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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 CID45269038
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C1CCCCCC1
InChIInChI=1S/C28H30N2O5/c1-3-28(33)21-13-23-25-19(14-30(23)26(31)20(21)15-35-27(28)32)24(16-8-6-4-5-7-9-16)18-12-17(34-2)10-11-22(18)29-25/h10-13,16,33H,3-9,14-15H2,1-2H3/t28-/m0/s1
InChIKeyCRCPFDJDGRZJOW-NDEPHWFRSA-N
XLogP4.53
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

10-cyclopentyl-19-ethyl-19-hydroxy-7-methoxy-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 56657487
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57181553
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-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 11133259
(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)-10,19-diethyl-19-hydroxy-7-phosphanyloxy-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 155483007
7-tert-butylperoxy-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 118888834
(19S)-19-ethyl-19-hydroxy-10-[(4-methoxyphenyl)iminomethyl]-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 10412925
[(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] N-methoxycarbamate
CID 87770540
(19S)-10-[(E)-cyclooctyloxyiminomethyl]-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 53250764
[(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] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 15594211
[(19S)-10-ethenyl-19-ethyl-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] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 102107701
[(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] heptanoate
CID 59667323

Frequently Asked Questions

What is the IUPAC name of (19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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 45269038) is (19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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)Cc2c-1nc1ccc(OC)cc1c2C1CCCCCC1.
What is the InChIKey of (19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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 CRCPFDJDGRZJOW-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-3-28(33)21-13-23-25-19(14-30(23)26(31)20(21)15-35-27(28)32)24(16-8-6-4-5-7-9-16)18-12-17(34-2)10-11-22(18)29-25/h10-13,16,33H,3-9,14-15H2,1-2H3/t28-/m0/s1.
What are the key properties of (19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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 474.56 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-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 45269038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).