(1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene

C64H50O4 — CID 11614892

IUPAC(1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene
SMILESCOc1c2c(c(OC)c3c1[C@@H]1C=C[C@H]3[C@@H]3[C@H]1[C@@H]1C=C[C@H]3C1OCc1ccc3ccc4cccc5ccc1c3c45)[C@@H]1C=C[C@H]2[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C64H50O4/c1-65-63-57-41-21-23-43(55-47-27-25-45(53(41)55)61(47)67-29-37-15-13-35-11-9-31-5-3-7-33-17-19-39(37)51(35)49(31)33)59(57)64(66-2)60-44-24-22-42(58(60)63)54-46-26-28-48(56(44)54)62(46)68-30-38-16-14-36-12-10-32-6-4-8-34-18-20-40(38)52(36)50(32)34/h3-28,41-48,53-56,61-62H,29-30H2,1-2H3/t41-,42+,43+,44-,45+,46-,47-,48+,53-,54+,55+,56-,61?,62?
InChIKeyGGLOXDASDDHPNJ-ZYLXTBOJSA-N
MW883.10 g/mol
LogP14.27
Rot. Bonds8

About (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene

(1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene (PubChem CID 11614892) has the molecular formula C64H50O4 and a molecular weight of 883.10 g/mol. Its IUPAC name is (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene.

Molecular Properties

Compound Name(1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene
PubChem CID11614892
Molecular FormulaC64H50O4
Molecular Weight883.10 g/mol
Exact Mass882.37
IUPAC Name(1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene
SMILESCOc1c2c(c(OC)c3c1[C@@H]1C=C[C@H]3[C@@H]3[C@H]1[C@@H]1C=C[C@H]3C1OCc1ccc3ccc4cccc5ccc1c3c45)[C@@H]1C=C[C@H]2[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C64H50O4/c1-65-63-57-41-21-23-43(55-47-27-25-45(53(41)55)61(47)67-29-37-15-13-35-11-9-31-5-3-7-33-17-19-39(37)51(35)49(31)33)59(57)64(66-2)60-44-24-22-42(58(60)63)54-46-26-28-48(56(44)54)62(46)68-30-38-16-14-36-12-10-32-6-4-8-34-18-20-40(38)52(36)50(32)34/h3-28,41-48,53-56,61-62H,29-30H2,1-2H3/t41-,42+,43+,44-,45+,46-,47-,48+,53-,54+,55+,56-,61?,62?
InChIKeyGGLOXDASDDHPNJ-ZYLXTBOJSA-N
XLogP14.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.10
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene?
The IUPAC name of (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene (CID 11614892) is (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene.
What is the SMILES notation for (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene?
The canonical SMILES for (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene is COc1c2c(c(OC)c3c1[C@@H]1C=C[C@H]3[C@@H]3[C@H]1[C@@H]1C=C[C@H]3C1OCc1ccc3ccc4cccc5ccc1c3c45)[C@@H]1C=C[C@H]2[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1OCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene?
The InChIKey is GGLOXDASDDHPNJ-ZYLXTBOJSA-N. The full InChI is InChI=1S/C64H50O4/c1-65-63-57-41-21-23-43(55-47-27-25-45(53(41)55)61(47)67-29-37-15-13-35-11-9-31-5-3-7-33-17-19-39(37)51(35)49(31)33)59(57)64(66-2)60-44-24-22-42(58(60)63)54-46-26-28-48(56(44)54)62(46)68-30-38-16-14-36-12-10-32-6-4-8-34-18-20-40(38)52(36)50(32)34/h3-28,41-48,53-56,61-62H,29-30H2,1-2H3/t41-,42+,43+,44-,45+,46-,47-,48+,53-,54+,55+,56-,61?,62?.
What are the key properties of (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene?
(1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene has a molecular weight of 883.10 g/mol, XLogP of 14.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7S,10R,11S,12S,16R,17R,18S,21R,22S)-3,14-dimethoxy-25,28-bis(pyren-1-ylmethoxy)nonacyclo[14.6.2.25,12.17,10.118,21.02,15.04,13.06,11.017,22]octacosa-2,4(13),8,14,19,23,26-heptaene is sourced from PubChem (CID 11614892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).