(23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

C43H45N3O5 — CID 162820263

IUPAC(23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
SMILESCOc1cc2cc(c1O)Cc1cccc(c1)Cc1cc[nH]c1NCC1=Cc3[nH]ccc3[C@H](CCCCc3cccc(O)c3)[C@@H]1C(=O)CC(=O)CC2
InChIInChI=1S/C43H45N3O5/c1-51-40-23-30-12-13-35(48)25-39(49)41-33(24-38-36(15-17-44-38)37(41)11-3-2-6-27-7-5-10-34(47)22-27)26-46-43-31(14-16-45-43)19-28-8-4-9-29(18-28)20-32(21-30)42(40)50/h4-5,7-10,14-18,21-24,37,41,44-47,50H,2-3,6,11-13,19-20,25-26H2,1H3/t37-,41+/m0/s1
InChIKeyOTPFVLRDOUDXMI-YCCSSRHFSA-N
MW683.85 g/mol
LogP8.04
Rot. Bonds6

About (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

(23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (PubChem CID 162820263) has the molecular formula C43H45N3O5 and a molecular weight of 683.85 g/mol. Its IUPAC name is (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.

Molecular Properties

Compound Name(23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
PubChem CID162820263
Molecular FormulaC43H45N3O5
Molecular Weight683.85 g/mol
Exact Mass683.34
IUPAC Name(23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
SMILESCOc1cc2cc(c1O)Cc1cccc(c1)Cc1cc[nH]c1NCC1=Cc3[nH]ccc3[C@H](CCCCc3cccc(O)c3)[C@@H]1C(=O)CC(=O)CC2
InChIInChI=1S/C43H45N3O5/c1-51-40-23-30-12-13-35(48)25-39(49)41-33(24-38-36(15-17-44-38)37(41)11-3-2-6-27-7-5-10-34(47)22-27)26-46-43-31(14-16-45-43)19-28-8-4-9-29(18-28)20-32(21-30)42(40)50/h4-5,7-10,14-18,21-24,37,41,44-47,50H,2-3,6,11-13,19-20,25-26H2,1H3/t37-,41+/m0/s1
InChIKeyOTPFVLRDOUDXMI-YCCSSRHFSA-N
XLogP8.04
TPSA127.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 58.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione with MolForge

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Related Compounds

32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162901103
(23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162793629
(23R,24R,26S)-32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162793633
(23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162799764
33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 163030884
32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-26-(2-hydroxyethyl)-6-(2-hydroxy-3-phenylpropyl)-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162797574
(1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
CID 162992159
(1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
CID 162932807
5-[4-hydroxy-3-methoxy-5-(methylaminomethyl)phenyl]-1-[(4S,5R)-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162794820
2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162794850
32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162791963
(1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
CID 163073783

Frequently Asked Questions

What is the IUPAC name of (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?
The IUPAC name of (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (CID 162820263) is (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.
What is the SMILES notation for (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?
The canonical SMILES for (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is COc1cc2cc(c1O)Cc1cccc(c1)Cc1cc[nH]c1NCC1=Cc3[nH]ccc3[C@H](CCCCc3cccc(O)c3)[C@@H]1C(=O)CC(=O)CC2.
What is the InChIKey of (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?
The InChIKey is OTPFVLRDOUDXMI-YCCSSRHFSA-N. The full InChI is InChI=1S/C43H45N3O5/c1-51-40-23-30-12-13-35(48)25-39(49)41-33(24-38-36(15-17-44-38)37(41)11-3-2-6-27-7-5-10-34(47)22-27)26-46-43-31(14-16-45-43)19-28-8-4-9-29(18-28)20-32(21-30)42(40)50/h4-5,7-10,14-18,21-24,37,41,44-47,50H,2-3,6,11-13,19-20,25-26H2,1H3/t37-,41+/m0/s1.
What are the key properties of (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?
(23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione has a molecular weight of 683.85 g/mol, XLogP of 8.04, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is sourced from PubChem (CID 162820263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).