4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol

C48H56O11 — CID 71619932

IUPAC4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol
SMILESCOc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OCCCCO)Cc1cc(OC)c(cc1OC)C2
InChIInChI=1S/C48H56O11/c1-50-39-21-31-15-33-23-44(55-6)35(25-43(33)54-5)17-37-28-48(59-13-11-10-12-49)38(27-47(37)58-9)18-36-26-45(56-7)34(24-46(36)57-8)16-32-22-41(52-3)30(20-42(32)53-4)14-29(39)19-40(31)51-2/h19-28,49H,10-18H2,1-9H3
InChIKeyOKDKZUJKHWPJPC-UHFFFAOYSA-N
MW808.96 g/mol
LogP8.18
Rot. Bonds14

About 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol

4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol (PubChem CID 71619932) has the molecular formula C48H56O11 and a molecular weight of 808.96 g/mol. Its IUPAC name is 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol.

Molecular Properties

Compound Name4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol
PubChem CID71619932
Molecular FormulaC48H56O11
Molecular Weight808.96 g/mol
Exact Mass808.38
IUPAC Name4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol
SMILESCOc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OCCCCO)Cc1cc(OC)c(cc1OC)C2
InChIInChI=1S/C48H56O11/c1-50-39-21-31-15-33-23-44(55-6)35(25-43(33)54-5)17-37-28-48(59-13-11-10-12-49)38(27-47(37)58-9)18-36-26-45(56-7)34(24-46(36)57-8)16-32-22-41(52-3)30(20-42(32)53-4)14-29(39)19-40(31)51-2/h19-28,49H,10-18H2,1-9H3
InChIKeyOKDKZUJKHWPJPC-UHFFFAOYSA-N
XLogP8.18
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.96
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol with MolForge

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Related Compounds

11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol
CID 10419007
4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene
CID 139205654
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
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003
4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate
CID 122222669
4,9,14,19,24-pentamethoxy-26,28,30,32,34-pentakis(prop-2-ynoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13,15,18,20,23,26,28,30,32,34-pentadecaene
CID 177401720
14,19,24,26,28,30,33,34-octamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13(31),14,16(30),18,20,23,26,28,32,34-pentadecaene-4,10-diol
CID 177419561
5-(5-bromo-2-methoxyphenoxy)pentan-1-ol
CID 155928755
5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 52921450
10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol
CID 101376411
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol
CID 55188992
4-[(3-methoxy-2-pyridinyl)oxy]butan-1-ol
CID 57264913

Frequently Asked Questions

What is the IUPAC name of 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol?
The IUPAC name of 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol (CID 71619932) is 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol.
What is the SMILES notation for 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol?
The canonical SMILES for 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol is COc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OCCCCO)Cc1cc(OC)c(cc1OC)C2.
What is the InChIKey of 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol?
The InChIKey is OKDKZUJKHWPJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O11/c1-50-39-21-31-15-33-23-44(55-6)35(25-43(33)54-5)17-37-28-48(59-13-11-10-12-49)38(27-47(37)58-9)18-36-26-45(56-7)34(24-46(36)57-8)16-32-22-41(52-3)30(20-42(32)53-4)14-29(39)19-40(31)51-2/h19-28,49H,10-18H2,1-9H3.
What are the key properties of 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol?
4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol has a molecular weight of 808.96 g/mol, XLogP of 8.18, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol is sourced from PubChem (CID 71619932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).