(1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione

C40H56O6 — CID 11607007

IUPAC(1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione
SMILESCC(C)c1cc2c(c3c1O[C@@]1(C(C)C)C(=O)C(=O)C4=C(CC[C@H]5C(C)(C)CCC[C@]5(O)C4)[C@H]1O3)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C40H56O6/c1-22(2)26-19-24-11-13-29-36(5,6)15-9-17-38(29,43)20-27(24)32-33(26)46-40(23(3)4)34(42)31(41)28-21-39(44)18-10-16-37(7,8)30(39)14-12-25(28)35(40)45-32/h19,22-23,29-30,35,43-44H,9-18,20-21H2,1-8H3/t29-,30-,35+,38-,39-,40-/m0/s1
InChIKeyNSFQHKIHYULDMH-BFPFMUMWSA-N
MW632.88 g/mol
LogP7.58
Rot. Bonds2

About (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione

(1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione (PubChem CID 11607007) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione.

Molecular Properties

Compound Name(1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione
PubChem CID11607007
Molecular FormulaC40H56O6
Molecular Weight632.88 g/mol
Exact Mass632.41
IUPAC Name(1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione
SMILESCC(C)c1cc2c(c3c1O[C@@]1(C(C)C)C(=O)C(=O)C4=C(CC[C@H]5C(C)(C)CCC[C@]5(O)C4)[C@H]1O3)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C40H56O6/c1-22(2)26-19-24-11-13-29-36(5,6)15-9-17-38(29,43)20-27(24)32-33(26)46-40(23(3)4)34(42)31(41)28-21-39(44)18-10-16-37(7,8)30(39)14-12-25(28)35(40)45-32/h19,22-23,29-30,35,43-44H,9-18,20-21H2,1-8H3/t29-,30-,35+,38-,39-,40-/m0/s1
InChIKeyNSFQHKIHYULDMH-BFPFMUMWSA-N
XLogP7.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione?
The IUPAC name of (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione (CID 11607007) is (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione.
What is the SMILES notation for (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione?
The canonical SMILES for (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione is CC(C)c1cc2c(c3c1O[C@@]1(C(C)C)C(=O)C(=O)C4=C(CC[C@H]5C(C)(C)CCC[C@]5(O)C4)[C@H]1O3)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione?
The InChIKey is NSFQHKIHYULDMH-BFPFMUMWSA-N. The full InChI is InChI=1S/C40H56O6/c1-22(2)26-19-24-11-13-29-36(5,6)15-9-17-38(29,43)20-27(24)32-33(26)46-40(23(3)4)34(42)31(41)28-21-39(44)18-10-16-37(7,8)30(39)14-12-25(28)35(40)45-32/h19,22-23,29-30,35,43-44H,9-18,20-21H2,1-8H3/t29-,30-,35+,38-,39-,40-/m0/s1.
What are the key properties of (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione?
(1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione has a molecular weight of 632.88 g/mol, XLogP of 7.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione is sourced from PubChem (CID 11607007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).