(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one

C55H85ClO15 — CID 134840523

IUPAC(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one
SMILESCO[C@H]1CC[C@]23CC[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5CCOCc5ccccc5)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@@H]6OC(C)(C)O[C@@H]6[C@H]1O2)O5)O4)O3
InChIInChI=1S/C55H85ClO15/c1-33-18-22-53-24-20-43(60-6)50(70-53)51-49(68-52(4,5)69-51)34(2)16-17-42-48(56)46(61-7)30-54(65-42)23-19-35(3)55(71-54)31-45(41(67-55)21-25-62-32-36-12-9-8-10-13-36)64-47(59)29-40-15-11-14-39(63-40)27-37(57)26-38(58)28-44(33)66-53/h8-10,12-13,33-35,37-46,48-51,57-58H,11,14-32H2,1-7H3/t33-,34-,35-,37-,38-,39-,40+,41-,42+,43-,44+,45-,46+,48+,49-,50-,51-,53-,54+,55+/m0/s1
InChIKeyOPSAAPFBDZILFA-LJJDYFCFSA-N
MW1021.72 g/mol
LogP8.42
Rot. Bonds7

About (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one

(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one (PubChem CID 134840523) has the molecular formula C55H85ClO15 and a molecular weight of 1021.72 g/mol. Its IUPAC name is (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one.

Molecular Properties

Compound Name(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one
PubChem CID134840523
Molecular FormulaC55H85ClO15
Molecular Weight1021.72 g/mol
Exact Mass1020.56
IUPAC Name(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one
SMILESCO[C@H]1CC[C@]23CC[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5CCOCc5ccccc5)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@@H]6OC(C)(C)O[C@@H]6[C@H]1O2)O5)O4)O3
InChIInChI=1S/C55H85ClO15/c1-33-18-22-53-24-20-43(60-6)50(70-53)51-49(68-52(4,5)69-51)34(2)16-17-42-48(56)46(61-7)30-54(65-42)23-19-35(3)55(71-54)31-45(41(67-55)21-25-62-32-36-12-9-8-10-13-36)64-47(59)29-40-15-11-14-39(63-40)27-37(57)26-38(58)28-44(33)66-53/h8-10,12-13,33-35,37-46,48-51,57-58H,11,14-32H2,1-7H3/t33-,34-,35-,37-,38-,39-,40+,41-,42+,43-,44+,45-,46+,48+,49-,50-,51-,53-,54+,55+/m0/s1
InChIKeyOPSAAPFBDZILFA-LJJDYFCFSA-N
XLogP8.42
TPSA168.29 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.72
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one with MolForge

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Related Compounds

2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde
CID 56602215
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796
(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
CID 11799077
(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
CID 10426992
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 73354427
20-(3-amino-2-hydroxypropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 23412592
[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate
CID 102590695
(3R,5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-benzyl-3-hydroxypyrrolidin-2-one
CID 102355012
[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 177467482
methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 167058962

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one?
The IUPAC name of (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one (CID 134840523) is (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one.
What is the SMILES notation for (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one?
The canonical SMILES for (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one is CO[C@H]1CC[C@]23CC[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5CCOCc5ccccc5)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@@H]6OC(C)(C)O[C@@H]6[C@H]1O2)O5)O4)O3.
What is the InChIKey of (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one?
The InChIKey is OPSAAPFBDZILFA-LJJDYFCFSA-N. The full InChI is InChI=1S/C55H85ClO15/c1-33-18-22-53-24-20-43(60-6)50(70-53)51-49(68-52(4,5)69-51)34(2)16-17-42-48(56)46(61-7)30-54(65-42)23-19-35(3)55(71-54)31-45(41(67-55)21-25-62-32-36-12-9-8-10-13-36)64-47(59)29-40-15-11-14-39(63-40)27-37(57)26-38(58)28-44(33)66-53/h8-10,12-13,33-35,37-46,48-51,57-58H,11,14-32H2,1-7H3/t33-,34-,35-,37-,38-,39-,40+,41-,42+,43-,44+,45-,46+,48+,49-,50-,51-,53-,54+,55+/m0/s1.
What are the key properties of (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one?
(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one has a molecular weight of 1021.72 g/mol, XLogP of 8.42, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one is sourced from PubChem (CID 134840523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).