1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone

C77H82O9 — CID 15862001

IUPAC1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone
SMILESCC(C)(C)c1cc2c(OCC(=O)c3ccccc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)c1ccccc1)COC2
InChIInChI=1S/C77H82O9/c1-74(2,3)62-36-54-33-55-37-63(75(4,5)6)39-57(71(55)84-47-67(79)51-27-19-14-20-28-51)35-59-41-65(77(10,11)12)43-61(73(59)86-49-69(81)53-31-23-16-24-32-53)45-82-44-60-42-64(76(7,8)9)40-58(72(60)85-48-68(80)52-29-21-15-22-30-52)34-56(38-62)70(54)83-46-66(78)50-25-17-13-18-26-50/h13-32,36-43H,33-35,44-49H2,1-12H3
InChIKeyXATPKONQHYQSJT-UHFFFAOYSA-N
MW1151.49 g/mol
LogP16.73
Rot. Bonds16

About 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone

1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone (PubChem CID 15862001) has the molecular formula C77H82O9 and a molecular weight of 1151.49 g/mol. Its IUPAC name is 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone
PubChem CID15862001
Molecular FormulaC77H82O9
Molecular Weight1151.49 g/mol
Exact Mass1150.60
IUPAC Name1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone
SMILESCC(C)(C)c1cc2c(OCC(=O)c3ccccc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)c1ccccc1)COC2
InChIInChI=1S/C77H82O9/c1-74(2,3)62-36-54-33-55-37-63(75(4,5)6)39-57(71(55)84-47-67(79)51-27-19-14-20-28-51)35-59-41-65(77(10,11)12)43-61(73(59)86-49-69(81)53-31-23-16-24-32-53)45-82-44-60-42-64(76(7,8)9)40-58(72(60)85-48-68(80)52-29-21-15-22-30-52)34-56(38-62)70(54)83-46-66(78)50-25-17-13-18-26-50/h13-32,36-43H,33-35,44-49H2,1-12H3
InChIKeyXATPKONQHYQSJT-UHFFFAOYSA-N
XLogP16.73
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.49
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone with MolForge

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Related Compounds

2-[[5,11,17,23,29,35-hexatert-butyl-39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid
CID 11159151
2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid
CID 175613760
29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene
CID 101332525
(26,27-dibenzoyloxy-5,11,17,23-tetratert-butyl-28-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl) benzoate
CID 5147915
2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one
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2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid
CID 102308128
N-pyridin-3-yl-2-[[7,15,23-tritert-butyl-26,27-bis[2-oxo-2-(pyridin-3-ylamino)ethoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetamide
CID 101167585
N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
CID 101410671
N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
CID 5248080
N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]acetamide
CID 11040383
2-(2-hydroxy-3,4,5,6-tetramethylphenoxy)-1-phenylethanone
CID 20613046
tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate
CID 11686741

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone?
The IUPAC name of 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone (CID 15862001) is 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone.
What is the SMILES notation for 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone?
The canonical SMILES for 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone is CC(C)(C)c1cc2c(OCC(=O)c3ccccc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)c1ccccc1)COC2.
What is the InChIKey of 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone?
The InChIKey is XATPKONQHYQSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H82O9/c1-74(2,3)62-36-54-33-55-37-63(75(4,5)6)39-57(71(55)84-47-67(79)51-27-19-14-20-28-51)35-59-41-65(77(10,11)12)43-61(73(59)86-49-69(81)53-31-23-16-24-32-53)45-82-44-60-42-64(76(7,8)9)40-58(72(60)85-48-68(80)52-29-21-15-22-30-52)34-56(38-62)70(54)83-46-66(78)50-25-17-13-18-26-50/h13-32,36-43H,33-35,44-49H2,1-12H3.
What are the key properties of 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone?
1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone has a molecular weight of 1151.49 g/mol, XLogP of 16.73, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone is sourced from PubChem (CID 15862001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).