(6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one

C31H38N2O5 — CID 129034801

IUPAC(6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one
SMILESCCC1(O)C2[C@H](OC3(C)C4Cc5ccc(OC)c(O)c5C23CCN4CC2CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H38N2O5/c1-4-31(36)27-26(28(35)33(31)18-19-8-6-5-7-9-19)38-29(2)23-16-21-12-13-22(37-3)25(34)24(21)30(27,29)14-15-32(23)17-20-10-11-20/h5-9,12-13,20,23,26-27,34,36H,4,10-11,14-18H2,1-3H3/t23?,26-,27?,29?,30?,31?/m0/s1
InChIKeyUFAYKFYVZOYUOP-XCNHSEAQSA-N
MW518.65 g/mol
LogP3.59
Rot. Bonds6

About (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one

(6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one (PubChem CID 129034801) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one.

Molecular Properties

Compound Name(6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one
PubChem CID129034801
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Name(6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one
SMILESCCC1(O)C2[C@H](OC3(C)C4Cc5ccc(OC)c(O)c5C23CCN4CC2CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H38N2O5/c1-4-31(36)27-26(28(35)33(31)18-19-8-6-5-7-9-19)38-29(2)23-16-21-12-13-22(37-3)25(34)24(21)30(27,29)14-15-32(23)17-20-10-11-20/h5-9,12-13,20,23,26-27,34,36H,4,10-11,14-18H2,1-3H3/t23?,26-,27?,29?,30?,31?/m0/s1
InChIKeyUFAYKFYVZOYUOP-XCNHSEAQSA-N
XLogP3.59
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one with MolForge

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Related Compounds

(3S)-5-benzyl-20-(cyclopropylmethyl)-15-methoxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-6,16-diol
CID 71509574
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139068096
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59129729
(10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 163607072
(4S,4aR,7aS)-3-benzyl-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538723
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68540912
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384805

Frequently Asked Questions

What is the IUPAC name of (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one?
The IUPAC name of (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one (CID 129034801) is (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one.
What is the SMILES notation for (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one?
The canonical SMILES for (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one is CCC1(O)C2[C@H](OC3(C)C4Cc5ccc(OC)c(O)c5C23CCN4CC2CC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one?
The InChIKey is UFAYKFYVZOYUOP-XCNHSEAQSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-4-31(36)27-26(28(35)33(31)18-19-8-6-5-7-9-19)38-29(2)23-16-21-12-13-22(37-3)25(34)24(21)30(27,29)14-15-32(23)17-20-10-11-20/h5-9,12-13,20,23,26-27,34,36H,4,10-11,14-18H2,1-3H3/t23?,26-,27?,29?,30?,31?/m0/s1.
What are the key properties of (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one?
(6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one has a molecular weight of 518.65 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one is sourced from PubChem (CID 129034801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).