(1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

C64H95NO14 — CID 123388599

IUPAC(1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCOC1CC(C[C@H](C)[C@@H]2CC(=O)/C(C)=C\C(C)C(O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CCC1OC1CC[C@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C64H95NO14/c1-39-21-15-13-16-22-40(2)53(73-10)37-48-28-26-45(7)64(72,78-48)60(69)61(70)65-32-20-19-25-49(65)62(71)77-54(38-50(66)41(3)34-44(6)58(68)59(75-12)57(67)43(5)33-39)42(4)35-46-27-29-52(55(36-46)74-11)76-56-31-30-51(79-63(56,8)9)47-23-17-14-18-24-47/h13-18,21-24,34,39,42-46,48-49,51-56,58-59,68,72H,19-20,25-33,35-38H2,1-12H3/b16-13?,21-15?,40-22?,41-34-/t39-,42+,43-,44?,45-,46?,48+,49+,51-,52?,53+,54+,55?,56?,58?,59+,64-/m1/s1
InChIKeyQBKZYCKBLSTQCV-OJODFPHZSA-N
MW1102.46 g/mol
LogP9.90
Rot. Bonds9

About (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 123388599) has the molecular formula C64H95NO14 and a molecular weight of 1102.46 g/mol. Its IUPAC name is (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name(1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID123388599
Molecular FormulaC64H95NO14
Molecular Weight1102.46 g/mol
Exact Mass1101.68
IUPAC Name(1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCOC1CC(C[C@H](C)[C@@H]2CC(=O)/C(C)=C\C(C)C(O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CCC1OC1CC[C@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C64H95NO14/c1-39-21-15-13-16-22-40(2)53(73-10)37-48-28-26-45(7)64(72,78-48)60(69)61(70)65-32-20-19-25-49(65)62(71)77-54(38-50(66)41(3)34-44(6)58(68)59(75-12)57(67)43(5)33-39)42(4)35-46-27-29-52(55(36-46)74-11)76-56-31-30-51(79-63(56,8)9)47-23-17-14-18-24-47/h13-18,21-24,34,39,42-46,48-49,51-56,58-59,68,72H,19-20,25-33,35-38H2,1-12H3/b16-13?,21-15?,40-22?,41-34-/t39-,42+,43-,44?,45-,46?,48+,49+,51-,52?,53+,54+,55?,56?,58?,59+,64-/m1/s1
InChIKeyQBKZYCKBLSTQCV-OJODFPHZSA-N
XLogP9.90
TPSA193.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.46
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone with MolForge

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Related Compounds

(1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 91521443
(1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 123921143
(1R,9S,18R,19R,21S,23S,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 91080701
(9S,21R,35R)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 90877913
(1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 90708609
(12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 123283906
(1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 123703586
(12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 123581957
[(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate
CID 123929712
(19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 91228191
(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-2-yl)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
CID 91527529
[(1R,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-18-yl] acetate
CID 91587210

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?
The IUPAC name of (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 123388599) is (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.
What is the SMILES notation for (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?
The canonical SMILES for (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is COC1CC(C[C@H](C)[C@@H]2CC(=O)/C(C)=C\C(C)C(O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CCC1OC1CC[C@H](c2ccccc2)OC1(C)C.
What is the InChIKey of (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?
The InChIKey is QBKZYCKBLSTQCV-OJODFPHZSA-N. The full InChI is InChI=1S/C64H95NO14/c1-39-21-15-13-16-22-40(2)53(73-10)37-48-28-26-45(7)64(72,78-48)60(69)61(70)65-32-20-19-25-49(65)62(71)77-54(38-50(66)41(3)34-44(6)58(68)59(75-12)57(67)43(5)33-39)42(4)35-46-27-29-52(55(36-46)74-11)76-56-31-30-51(79-63(56,8)9)47-23-17-14-18-24-47/h13-18,21-24,34,39,42-46,48-49,51-56,58-59,68,72H,19-20,25-33,35-38H2,1-12H3/b16-13?,21-15?,40-22?,41-34-/t39-,42+,43-,44?,45-,46?,48+,49+,51-,52?,53+,54+,55?,56?,58?,59+,64-/m1/s1.
What are the key properties of (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?
(1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1102.46 g/mol, XLogP of 9.90, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S,15E,19R,21R,23S,30S,32S,35R)-12-[(2S)-1-[4-[(6R)-2,2-dimethyl-6-phenyloxan-3-yl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 123388599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).