17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one

C29H28N4O2 — CID 171648017

IUPAC17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one
SMILESC=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6C)C(C)=C5C(=O)OC4)CC3C
InChIInChI=1S/C29H28N4O2/c1-7-18-16(5)23-9-20-13(2)8-25(30-20)19-12-35-29(34)27-17(6)24(33-28(19)27)10-21-14(3)15(4)22(31-21)11-26(18)32-23/h7,9-11,13,31-32H,1,8,12H2,2-6H3/b20-9-,21-10-,22-11-,23-9-,24-10-,25-19-,26-11-
InChIKeyVBQHBQUNTIAICK-NDVPACFZSA-N
MW464.57 g/mol
LogP6.22
Rot. Bonds1

About 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one

17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one (PubChem CID 171648017) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one.

Molecular Properties

Compound Name17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one
PubChem CID171648017
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one
SMILESC=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6C)C(C)=C5C(=O)OC4)CC3C
InChIInChI=1S/C29H28N4O2/c1-7-18-16(5)23-9-20-13(2)8-25(30-20)19-12-35-29(34)27-17(6)24(33-28(19)27)10-21-14(3)15(4)22(31-21)11-26(18)32-23/h7,9-11,13,31-32H,1,8,12H2,2-6H3/b20-9-,21-10-,22-11-,23-9-,24-10-,25-19-,26-11-
InChIKeyVBQHBQUNTIAICK-NDVPACFZSA-N
XLogP6.22
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one with MolForge

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Related Compounds

20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid
CID 171648546
acetyl 3-(18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-4,6-dioxo-5-oxa-9,25,26,27-tetrazahexacyclo[20.2.1.17,10.112,15.117,20.02,8]octacosa-1(25),2(8),7(28),9,11,13,15,17,19,21-decaen-24-yl)propanoate
CID 154658465
ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648588
methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate
CID 102226157
3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid
CID 155020305
methyl 3-[(4R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
CID 102101381
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(2-hydroxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 59037510
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
disilver;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 87265351
3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol
CID 18721314
methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648599
3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-hydroxyethyl)-18-(hydroxymethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propan-1-ol
CID 177118124

Frequently Asked Questions

What is the IUPAC name of 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one?
The IUPAC name of 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one (CID 171648017) is 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one.
What is the SMILES notation for 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one?
The canonical SMILES for 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one is C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6C)C(C)=C5C(=O)OC4)CC3C.
What is the InChIKey of 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one?
The InChIKey is VBQHBQUNTIAICK-NDVPACFZSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-7-18-16(5)23-9-20-13(2)8-25(30-20)19-12-35-29(34)27-17(6)24(33-28(19)27)10-21-14(3)15(4)22(31-21)11-26(18)32-23/h7,9-11,13,31-32H,1,8,12H2,2-6H3/b20-9-,21-10-,22-11-,23-9-,24-10-,25-19-,26-11-.
What are the key properties of 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one?
17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one has a molecular weight of 464.57 g/mol, XLogP of 6.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one is sourced from PubChem (CID 171648017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).