[12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol

C54H68O10 — CID 45276809

IUPAC[12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol
SMILESCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCC)c1cc2c(c(CO)c1OCO5)OCOc1c(cc(c(c1CO)OCO4)C3CCCCC)C2CCCCC
InChIInChI=1S/C54H68O10/c1-5-9-13-17-33-37-21-39-34(18-14-10-6-2)41-23-43-36(20-16-12-8-4)44-24-42-35(19-15-11-7-3)40-22-38(33)48-26-50(40)60-31-62-52(42)46(28-56)54(44)64-32-63-53(43)45(27-55)51(41)61-30-59-49(39)25-47(37)57-29-58-48/h21-26,33-36,55-56H,5-20,27-32H2,1-4H3
InChIKeyUERWUVSTUNNECX-UHFFFAOYSA-N
MW877.13 g/mol
LogP12.75
Rot. Bonds18

About [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol

[12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol (PubChem CID 45276809) has the molecular formula C54H68O10 and a molecular weight of 877.13 g/mol. Its IUPAC name is [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol.

Molecular Properties

Compound Name[12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol
PubChem CID45276809
Molecular FormulaC54H68O10
Molecular Weight877.13 g/mol
Exact Mass876.48
IUPAC Name[12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol
SMILESCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCC)c1cc2c(c(CO)c1OCO5)OCOc1c(cc(c(c1CO)OCO4)C3CCCCC)C2CCCCC
InChIInChI=1S/C54H68O10/c1-5-9-13-17-33-37-21-39-34(18-14-10-6-2)41-23-43-36(20-16-12-8-4)44-24-42-35(19-15-11-7-3)40-22-38(33)48-26-50(40)60-31-62-52(42)46(28-56)54(44)64-32-63-53(43)45(27-55)51(41)61-30-59-49(39)25-47(37)57-29-58-48/h21-26,33-36,55-56H,5-20,27-32H2,1-4H3
InChIKeyUERWUVSTUNNECX-UHFFFAOYSA-N
XLogP12.75
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.13
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol?
The IUPAC name of [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol (CID 45276809) is [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol.
What is the SMILES notation for [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol?
The canonical SMILES for [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol is CCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCC)c1cc2c(c(CO)c1OCO5)OCOc1c(cc(c(c1CO)OCO4)C3CCCCC)C2CCCCC.
What is the InChIKey of [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol?
The InChIKey is UERWUVSTUNNECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68O10/c1-5-9-13-17-33-37-21-39-34(18-14-10-6-2)41-23-43-36(20-16-12-8-4)44-24-42-35(19-15-11-7-3)40-22-38(33)48-26-50(40)60-31-62-52(42)46(28-56)54(44)64-32-63-53(43)45(27-55)51(41)61-30-59-49(39)25-47(37)57-29-58-48/h21-26,33-36,55-56H,5-20,27-32H2,1-4H3.
What are the key properties of [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol?
[12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol has a molecular weight of 877.13 g/mol, XLogP of 12.75, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol is sourced from PubChem (CID 45276809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).