(2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile

C28H30N4O5 — CID 173467662

IUPAC(2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile
SMILESC=CCNC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4O)C4C([C@H](C#N)N21)N43
InChIInChI=1S/C28H30N4O5/c1-5-6-30-10-18-19-15(24(33)13(3)27-28(19)37-11-36-27)8-16-22-20-14(7-12(2)26(35-4)25(20)34)21-23(32(21)22)17(9-29)31(16)18/h5,7,16-18,21-23,30,33-34H,1,6,8,10-11H2,2-4H3/t16?,17-,18-,21?,22-,23?,32?/m0/s1
InChIKeyIQURWLBLOIMKIS-CYGUYSQXSA-N
MW502.57 g/mol
LogP2.88
Rot. Bonds5

About (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile

(2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile (PubChem CID 173467662) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile.

Molecular Properties

Compound Name(2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile
PubChem CID173467662
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name(2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile
SMILESC=CCNC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4O)C4C([C@H](C#N)N21)N43
InChIInChI=1S/C28H30N4O5/c1-5-6-30-10-18-19-15(24(33)13(3)27-28(19)37-11-36-27)8-16-22-20-14(7-12(2)26(35-4)25(20)34)21-23(32(21)22)17(9-29)31(16)18/h5,7,16-18,21-23,30,33-34H,1,6,8,10-11H2,2-4H3/t16?,17-,18-,21?,22-,23?,32?/m0/s1
InChIKeyIQURWLBLOIMKIS-CYGUYSQXSA-N
XLogP2.88
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile?
The IUPAC name of (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile (CID 173467662) is (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile.
What is the SMILES notation for (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile?
The canonical SMILES for (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile is C=CCNC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4O)C4C([C@H](C#N)N21)N43.
What is the InChIKey of (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile?
The InChIKey is IQURWLBLOIMKIS-CYGUYSQXSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-5-6-30-10-18-19-15(24(33)13(3)27-28(19)37-11-36-27)8-16-22-20-14(7-12(2)26(35-4)25(20)34)21-23(32(21)22)17(9-29)31(16)18/h5,7,16-18,21-23,30,33-34H,1,6,8,10-11H2,2-4H3/t16?,17-,18-,21?,22-,23?,32?/m0/s1.
What are the key properties of (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile?
(2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile has a molecular weight of 502.57 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12R,14R)-4,22-dihydroxy-5-methoxy-6,21-dimethyl-14-[(prop-2-enylamino)methyl]-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15(23),16(20),21-hexaene-12-carbonitrile is sourced from PubChem (CID 173467662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).