4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione

C73H88O14 — CID 177484496

IUPAC4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione
SMILESCCOc1cc2c(OCC)cc1CC1=CC(=O)C(=CC1=O)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2
InChIInChI=1S/C73H88O14/c1-13-76-62-36-50-27-52-38-68(82-19-7)54(40-66(52)80-17-5)29-56-42-72(86-23-11)58(44-70(56)84-21-9)31-59-45-71(85-22-10)57(43-73(59)87-24-12)30-55-41-67(81-18-6)53(39-69(55)83-20-8)28-51-37-63(77-14-2)49(35-65(51)79-16-4)26-47-33-60(74)46(32-61(47)75)25-48(62)34-64(50)78-15-3/h32-45H,13-31H2,1-12H3
InChIKeyUYLHCJBGVLFKQV-UHFFFAOYSA-N
MW1189.49 g/mol
LogP14.53
Rot. Bonds24

About 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione

4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione (PubChem CID 177484496) has the molecular formula C73H88O14 and a molecular weight of 1189.49 g/mol. Its IUPAC name is 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione.

Molecular Properties

Compound Name4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione
PubChem CID177484496
Molecular FormulaC73H88O14
Molecular Weight1189.49 g/mol
Exact Mass1188.62
IUPAC Name4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione
SMILESCCOc1cc2c(OCC)cc1CC1=CC(=O)C(=CC1=O)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2
InChIInChI=1S/C73H88O14/c1-13-76-62-36-50-27-52-38-68(82-19-7)54(40-66(52)80-17-5)29-56-42-72(86-23-11)58(44-70(56)84-21-9)31-59-45-71(85-22-10)57(43-73(59)87-24-12)30-55-41-67(81-18-6)53(39-69(55)83-20-8)28-51-37-63(77-14-2)49(35-65(51)79-16-4)26-47-33-60(74)46(32-61(47)75)25-48(62)34-64(50)78-15-3/h32-45H,13-31H2,1-12H3
InChIKeyUYLHCJBGVLFKQV-UHFFFAOYSA-N
XLogP14.53
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.49
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine
CID 139125685
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 4918984
9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol
CID 71538266
5,6-diethoxy-1,3-dihydroindol-2-one
CID 22668692
2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane
CID 102586513
7,8-diethoxy-1,3-dihydro-3-benzazepin-2-one
CID 70501624
triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium
CID 132502740
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene
CID 102582729
9,19,24,26,28,32-hexamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),5,8,10,13(31),15,18,20,23(27),24,28-dodecaene-4,14,30,34-tetrone
CID 102435653
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
(3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one
CID 102267055

Frequently Asked Questions

What is the IUPAC name of 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione?
The IUPAC name of 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione (CID 177484496) is 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione.
What is the SMILES notation for 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione?
The canonical SMILES for 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione is CCOc1cc2c(OCC)cc1CC1=CC(=O)C(=CC1=O)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2.
What is the InChIKey of 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione?
The InChIKey is UYLHCJBGVLFKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H88O14/c1-13-76-62-36-50-27-52-38-68(82-19-7)54(40-66(52)80-17-5)29-56-42-72(86-23-11)58(44-70(56)84-21-9)31-59-45-71(85-22-10)57(43-73(59)87-24-12)30-55-41-67(81-18-6)53(39-69(55)83-20-8)28-51-37-63(77-14-2)49(35-65(51)79-16-4)26-47-33-60(74)46(32-61(47)75)25-48(62)34-64(50)78-15-3/h32-45H,13-31H2,1-12H3.
What are the key properties of 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione?
4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione has a molecular weight of 1189.49 g/mol, XLogP of 14.53, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione is sourced from PubChem (CID 177484496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).