(3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol

C30H28N4O — CID 162369658

IUPAC(3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C)/C(=c5\cc/c([nH]5)=C/2)C4=N3)C(CC)=C1C
InChIInChI=1S/C30H28N4O/c1-7-19-14(3)22-11-18-9-10-21(31-18)27-17(6)30(35)28-16(5)24(34-29(27)28)13-26-20(8-2)15(4)23(33-26)12-25(19)32-22/h7,9-13,17,31,35H,1,8H2,2-6H3/b18-11-,25-12-,26-13-,27-21-/t17-/m1/s1
InChIKeyMTYMTFBQCVSCIH-YSTLCXJESA-N
MW460.58 g/mol
LogP5.06
Rot. Bonds2

About (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol

(3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol (PubChem CID 162369658) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol.

Molecular Properties

Compound Name(3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol
PubChem CID162369658
Molecular FormulaC30H28N4O
Molecular Weight460.58 g/mol
Exact Mass460.23
IUPAC Name(3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C)/C(=c5\cc/c([nH]5)=C/2)C4=N3)C(CC)=C1C
InChIInChI=1S/C30H28N4O/c1-7-19-14(3)22-11-18-9-10-21(31-18)27-17(6)30(35)28-16(5)24(34-29(27)28)13-26-20(8-2)15(4)23(33-26)12-25(19)32-22/h7,9-13,17,31,35H,1,8H2,2-6H3/b18-11-,25-12-,26-13-,27-21-/t17-/m1/s1
InChIKeyMTYMTFBQCVSCIH-YSTLCXJESA-N
XLogP5.06
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol?
The IUPAC name of (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol (CID 162369658) is (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol.
What is the SMILES notation for (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol?
The canonical SMILES for (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C)/C(=c5\cc/c([nH]5)=C/2)C4=N3)C(CC)=C1C.
What is the InChIKey of (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol?
The InChIKey is MTYMTFBQCVSCIH-YSTLCXJESA-N. The full InChI is InChI=1S/C30H28N4O/c1-7-19-14(3)22-11-18-9-10-21(31-18)27-17(6)30(35)28-16(5)24(34-29(27)28)13-26-20(8-2)15(4)23(33-26)12-25(19)32-22/h7,9-13,17,31,35H,1,8H2,2-6H3/b18-11-,25-12-,26-13-,27-21-/t17-/m1/s1.
What are the key properties of (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol?
(3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol has a molecular weight of 460.58 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol is sourced from PubChem (CID 162369658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).