[8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium

C39H41N3O7 — CID 163154823

IUPAC[8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(OCCCO)c(OC)c(O)c2[C@@H]1C#C[C@H]2CN(CCN2)c2[n-]c(CC)cc2-c2cccc(c2)C1
InChIInChI=1S/C39H40N3O7/c1-3-27-20-30-25-7-4-6-23(18-25)19-26(8-11-28-22-42(15-14-40-28)39(30)41-27)33-35(46)38(47-2)37(48-17-5-16-43)34-31(45)21-32(49-36(33)34)24-9-12-29(44)13-10-24/h4,6-7,9-10,12-13,18,20,26,28,32,40,43-44H,3,5,14-17,19,21-22H2,1-2H3,(H,45,46)/q-1/p+1/t26-,28+,32?/m1/s1
InChIKeyYGRBCQNLXFOGJZ-PAEOOMDFSA-O
MW663.77 g/mol
LogP4.59
Rot. Bonds8

About [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium

[8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163154823) has the molecular formula C39H41N3O7 and a molecular weight of 663.77 g/mol. Its IUPAC name is [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

Compound Name[8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium
PubChem CID163154823
Molecular FormulaC39H41N3O7
Molecular Weight663.77 g/mol
Exact Mass663.29
IUPAC Name[8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(OCCCO)c(OC)c(O)c2[C@@H]1C#C[C@H]2CN(CCN2)c2[n-]c(CC)cc2-c2cccc(c2)C1
InChIInChI=1S/C39H40N3O7/c1-3-27-20-30-25-7-4-6-23(18-25)19-26(8-11-28-22-42(15-14-40-28)39(30)41-27)33-35(46)38(47-2)37(48-17-5-16-43)34-31(45)21-32(49-36(33)34)24-9-12-29(44)13-10-24/h4,6-7,9-10,12-13,18,20,26,28,32,40,43-44H,3,5,14-17,19,21-22H2,1-2H3,(H,45,46)/q-1/p+1/t26-,28+,32?/m1/s1
InChIKeyYGRBCQNLXFOGJZ-PAEOOMDFSA-O
XLogP4.59
TPSA139.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.77
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The IUPAC name of [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163154823) is [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium.
What is the SMILES notation for [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The canonical SMILES for [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(OCCCO)c(OC)c(O)c2[C@@H]1C#C[C@H]2CN(CCN2)c2[n-]c(CC)cc2-c2cccc(c2)C1.
What is the InChIKey of [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The InChIKey is YGRBCQNLXFOGJZ-PAEOOMDFSA-O. The full InChI is InChI=1S/C39H40N3O7/c1-3-27-20-30-25-7-4-6-23(18-25)19-26(8-11-28-22-42(15-14-40-28)39(30)41-27)33-35(46)38(47-2)37(48-17-5-16-43)34-31(45)21-32(49-36(33)34)24-9-12-29(44)13-10-24/h4,6-7,9-10,12-13,18,20,26,28,32,40,43-44H,3,5,14-17,19,21-22H2,1-2H3,(H,45,46)/q-1/p+1/t26-,28+,32?/m1/s1.
What are the key properties of [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium?
[8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 663.77 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(13S,16S)-4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163154823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).