[(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate

C60H76Cl4O12 — CID 139082284

IUPAC[(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate
SMILESCCCCC[C@@H]1c2cc(c(OC(=O)CCl)cc2OC)[C@H](CCCCC)c2cc(c(OC(=O)CCl)cc2OC)[C@H](CCCCC)c2cc(c(OC(=O)CCl)cc2OC)[C@H](CCCCC)c2cc1c(OC(=O)CCl)cc2OC
InChIInChI=1S/C60H76Cl4O12/c1-9-13-17-21-37-41-25-46(54(29-49(41)69-5)74-58(66)34-62)39(23-19-15-11-3)43-27-48(56(31-51(43)71-7)76-60(68)36-64)40(24-20-16-12-4)44-28-47(55(32-52(44)72-8)75-59(67)35-63)38(22-18-14-10-2)42-26-45(37)53(30-50(42)70-6)73-57(65)33-61/h25-32,37-40H,9-24,33-36H2,1-8H3/t37-,38-,39-,40-/m1/s1
InChIKeySFZCFHLXCAQDHP-JUFVCXMFSA-N
MW1131.07 g/mol
LogP15.46
Rot. Bonds28

About [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate

[(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate (PubChem CID 139082284) has the molecular formula C60H76Cl4O12 and a molecular weight of 1131.07 g/mol. Its IUPAC name is [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate
PubChem CID139082284
Molecular FormulaC60H76Cl4O12
Molecular Weight1131.07 g/mol
Exact Mass1128.41
IUPAC Name[(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate
SMILESCCCCC[C@@H]1c2cc(c(OC(=O)CCl)cc2OC)[C@H](CCCCC)c2cc(c(OC(=O)CCl)cc2OC)[C@H](CCCCC)c2cc(c(OC(=O)CCl)cc2OC)[C@H](CCCCC)c2cc1c(OC(=O)CCl)cc2OC
InChIInChI=1S/C60H76Cl4O12/c1-9-13-17-21-37-41-25-46(54(29-49(41)69-5)74-58(66)34-62)39(23-19-15-11-3)43-27-48(56(31-51(43)71-7)76-60(68)36-64)40(24-20-16-12-4)44-28-47(55(32-52(44)72-8)75-59(67)35-63)38(22-18-14-10-2)42-26-45(37)53(30-50(42)70-6)73-57(65)33-61/h25-32,37-40H,9-24,33-36H2,1-8H3/t37-,38-,39-,40-/m1/s1
InChIKeySFZCFHLXCAQDHP-JUFVCXMFSA-N
XLogP15.46
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.07
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate with MolForge

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Related Compounds

2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
CID 102099370
4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine
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[2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate
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CID 11829307
tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol
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ethanol;2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
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(5-formyl-2-methoxyphenyl) 2-chloroacetate
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(2-methoxyphenyl) octanoate
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(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
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(2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol
CID 71614370

Frequently Asked Questions

What is the IUPAC name of [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate?
The IUPAC name of [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate (CID 139082284) is [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate.
What is the SMILES notation for [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate?
The canonical SMILES for [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate is CCCCC[C@@H]1c2cc(c(OC(=O)CCl)cc2OC)[C@H](CCCCC)c2cc(c(OC(=O)CCl)cc2OC)[C@H](CCCCC)c2cc(c(OC(=O)CCl)cc2OC)[C@H](CCCCC)c2cc1c(OC(=O)CCl)cc2OC.
What is the InChIKey of [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate?
The InChIKey is SFZCFHLXCAQDHP-JUFVCXMFSA-N. The full InChI is InChI=1S/C60H76Cl4O12/c1-9-13-17-21-37-41-25-46(54(29-49(41)69-5)74-58(66)34-62)39(23-19-15-11-3)43-27-48(56(31-51(43)71-7)76-60(68)36-64)40(24-20-16-12-4)44-28-47(55(32-52(44)72-8)75-59(67)35-63)38(22-18-14-10-2)42-26-45(37)53(30-50(42)70-6)73-57(65)33-61/h25-32,37-40H,9-24,33-36H2,1-8H3/t37-,38-,39-,40-/m1/s1.
What are the key properties of [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate?
[(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate has a molecular weight of 1131.07 g/mol, XLogP of 15.46, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-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] 2-chloroacetate is sourced from PubChem (CID 139082284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).