(1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione

C35H45NO6 — CID 71716439

IUPAC(1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione
SMILESCCCCN(CCCC)C[C@@H]1[C@H]2COC3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cc5c(c4O[C@]123)C=CC(C)(C)O5
InChIInChI=1S/C35H45NO6/c1-7-9-15-36(16-10-8-2)19-24-23-17-25-30(38)29-27(37)18-28-22(12-13-33(5,6)41-28)31(29)42-35(25)26(24)20-40-34(35,32(23)39)14-11-21(3)4/h11-13,17-18,23-24,26,37H,7-10,14-16,19-20H2,1-6H3/t23-,24+,26-,34?,35-/m1/s1
InChIKeyFMAOGDLIPBOZDJ-WSOPLZEESA-N
MW575.75 g/mol
LogP6.29
Rot. Bonds10

About (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione

(1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione (PubChem CID 71716439) has the molecular formula C35H45NO6 and a molecular weight of 575.75 g/mol. Its IUPAC name is (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione.

Molecular Properties

Compound Name(1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione
PubChem CID71716439
Molecular FormulaC35H45NO6
Molecular Weight575.75 g/mol
Exact Mass575.32
IUPAC Name(1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione
SMILESCCCCN(CCCC)C[C@@H]1[C@H]2COC3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cc5c(c4O[C@]123)C=CC(C)(C)O5
InChIInChI=1S/C35H45NO6/c1-7-9-15-36(16-10-8-2)19-24-23-17-25-30(38)29-27(37)18-28-22(12-13-33(5,6)41-28)31(29)42-35(25)26(24)20-40-34(35,32(23)39)14-11-21(3)4/h11-13,17-18,23-24,26,37H,7-10,14-16,19-20H2,1-6H3/t23-,24+,26-,34?,35-/m1/s1
InChIKeyFMAOGDLIPBOZDJ-WSOPLZEESA-N
XLogP6.29
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione?
The IUPAC name of (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione (CID 71716439) is (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione.
What is the SMILES notation for (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione?
The canonical SMILES for (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione is CCCCN(CCCC)C[C@@H]1[C@H]2COC3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cc5c(c4O[C@]123)C=CC(C)(C)O5.
What is the InChIKey of (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione?
The InChIKey is FMAOGDLIPBOZDJ-WSOPLZEESA-N. The full InChI is InChI=1S/C35H45NO6/c1-7-9-15-36(16-10-8-2)19-24-23-17-25-30(38)29-27(37)18-28-22(12-13-33(5,6)41-28)31(29)42-35(25)26(24)20-40-34(35,32(23)39)14-11-21(3)4/h11-13,17-18,23-24,26,37H,7-10,14-16,19-20H2,1-6H3/t23-,24+,26-,34?,35-/m1/s1.
What are the key properties of (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione?
(1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione has a molecular weight of 575.75 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,17R,22R)-22-[(dibutylamino)methyl]-12-hydroxy-8,8-dimethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione is sourced from PubChem (CID 71716439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).