(1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one

C42H57NO7 — CID 129102000

IUPAC(1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
SMILESCC(C)=C[C@H]1OC2C(O)C3[C@H](CC[C@@]4(C)[C@@]3(O)CC[C@H]3Cc5c([nH]c6ccc7c(c56)CC5C(C7=O)C(C)(C)OC5(C)C)[C@@]34C)O[C@@H]2C(C)(C)O1
InChIInChI=1S/C42H57NO7/c1-20(2)17-28-48-34-33(45)31-27(47-36(34)39(7,8)49-28)14-15-40(9)41(10)21(13-16-42(31,40)46)18-24-29-23-19-25-30(38(5,6)50-37(25,3)4)32(44)22(23)11-12-26(29)43-35(24)41/h11-12,17,21,25,27-28,30-31,33-34,36,43,45-46H,13-16,18-19H2,1-10H3/t21-,25?,27-,28-,30?,31?,33?,34?,36-,40+,41+,42+/m0/s1
InChIKeyRHVXEULVPAJWOL-PUTQXRSBSA-N
MW687.92 g/mol
LogP6.71
Rot. Bonds1

About (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one

(1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one (PubChem CID 129102000) has the molecular formula C42H57NO7 and a molecular weight of 687.92 g/mol. Its IUPAC name is (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one.

Molecular Properties

Compound Name(1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
PubChem CID129102000
Molecular FormulaC42H57NO7
Molecular Weight687.92 g/mol
Exact Mass687.41
IUPAC Name(1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
SMILESCC(C)=C[C@H]1OC2C(O)C3[C@H](CC[C@@]4(C)[C@@]3(O)CC[C@H]3Cc5c([nH]c6ccc7c(c56)CC5C(C7=O)C(C)(C)OC5(C)C)[C@@]34C)O[C@@H]2C(C)(C)O1
InChIInChI=1S/C42H57NO7/c1-20(2)17-28-48-34-33(45)31-27(47-36(34)39(7,8)49-28)14-15-40(9)41(10)21(13-16-42(31,40)46)18-24-29-23-19-25-30(38(5,6)50-37(25,3)4)32(44)22(23)11-12-26(29)43-35(24)41/h11-12,17,21,25,27-28,30-31,33-34,36,43,45-46H,13-16,18-19H2,1-10H3/t21-,25?,27-,28-,30?,31?,33?,34?,36-,40+,41+,42+/m0/s1
InChIKeyRHVXEULVPAJWOL-PUTQXRSBSA-N
XLogP6.71
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.92
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one?
The IUPAC name of (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one (CID 129102000) is (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one.
What is the SMILES notation for (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one?
The canonical SMILES for (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one is CC(C)=C[C@H]1OC2C(O)C3[C@H](CC[C@@]4(C)[C@@]3(O)CC[C@H]3Cc5c([nH]c6ccc7c(c56)CC5C(C7=O)C(C)(C)OC5(C)C)[C@@]34C)O[C@@H]2C(C)(C)O1.
What is the InChIKey of (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one?
The InChIKey is RHVXEULVPAJWOL-PUTQXRSBSA-N. The full InChI is InChI=1S/C42H57NO7/c1-20(2)17-28-48-34-33(45)31-27(47-36(34)39(7,8)49-28)14-15-40(9)41(10)21(13-16-42(31,40)46)18-24-29-23-19-25-30(38(5,6)50-37(25,3)4)32(44)22(23)11-12-26(29)43-35(24)41/h11-12,17,21,25,27-28,30-31,33-34,36,43,45-46H,13-16,18-19H2,1-10H3/t21-,25?,27-,28-,30?,31?,33?,34?,36-,40+,41+,42+/m0/s1.
What are the key properties of (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one?
(1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one has a molecular weight of 687.92 g/mol, XLogP of 6.71, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one is sourced from PubChem (CID 129102000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).