(9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

C24H32O5 — CID 139585766

IUPAC(9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC(=O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@]4(O)CC3)CC[C@]12C
InChIInChI=1S/C24H32O5/c1-14(25)18-13-19(26)23(5)17-9-11-24(28)16(6-7-20(27)29-21(24,2)3)12-15(17)8-10-22(18,23)4/h6-7,12,18-19,26,28H,8-11,13H2,1-5H3/t18-,19-,22-,23-,24+/m1/s1
InChIKeyQWAMDMMRCXTFAW-UOBOAIMASA-N
MW400.52 g/mol
LogP3.40
Rot. Bonds1

About (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

(9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (PubChem CID 139585766) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.

Molecular Properties

Compound Name(9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
PubChem CID139585766
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC(=O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@]4(O)CC3)CC[C@]12C
InChIInChI=1S/C24H32O5/c1-14(25)18-13-19(26)23(5)17-9-11-24(28)16(6-7-20(27)29-21(24,2)3)12-15(17)8-10-22(18,23)4/h6-7,12,18-19,26,28H,8-11,13H2,1-5H3/t18-,19-,22-,23-,24+/m1/s1
InChIKeyQWAMDMMRCXTFAW-UOBOAIMASA-N
XLogP3.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The IUPAC name of (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (CID 139585766) is (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.
What is the SMILES notation for (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The canonical SMILES for (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is CC(=O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@]4(O)CC3)CC[C@]12C.
What is the InChIKey of (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The InChIKey is QWAMDMMRCXTFAW-UOBOAIMASA-N. The full InChI is InChI=1S/C24H32O5/c1-14(25)18-13-19(26)23(5)17-9-11-24(28)16(6-7-20(27)29-21(24,2)3)12-15(17)8-10-22(18,23)4/h6-7,12,18-19,26,28H,8-11,13H2,1-5H3/t18-,19-,22-,23-,24+/m1/s1.
What are the key properties of (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
(9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one has a molecular weight of 400.52 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13R,14R,16S,17R)-16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is sourced from PubChem (CID 139585766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).