(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione

C32H28O4 — CID 101337076

IUPAC(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[C@@H]2[C@H]4C[C@@H]([C@H]12)[C@H]1[C@@H]4[C@H]2O[C@@H]1c1ccccc12)[C@H]1[C@@H]3[C@H]2O[C@@H]1c1ccccc12
InChIInChI=1S/C32H28O4/c33-27-19-15-9-16(24-23(15)29-11-5-1-2-6-12(11)30(24)35-29)20(19)28(34)22-18-10-17(21(22)27)25-26(18)32-14-8-4-3-7-13(14)31(25)36-32/h1-8,15-26,29-32H,9-10H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,29+,30-,31-,32+
InChIKeyMKPZDLQOSHIPDT-PJFVFNTRSA-N
MW476.57 g/mol
LogP5.02
Rot. Bonds

About (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione

(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione (PubChem CID 101337076) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione.

Molecular Properties

Compound Name(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
PubChem CID101337076
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Name(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[C@@H]2[C@H]4C[C@@H]([C@H]12)[C@H]1[C@@H]4[C@H]2O[C@@H]1c1ccccc12)[C@H]1[C@@H]3[C@H]2O[C@@H]1c1ccccc12
InChIInChI=1S/C32H28O4/c33-27-19-15-9-16(24-23(15)29-11-5-1-2-6-12(11)30(24)35-29)20(19)28(34)22-18-10-17(21(22)27)25-26(18)32-14-8-4-3-7-13(14)31(25)36-32/h1-8,15-26,29-32H,9-10H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,29+,30-,31-,32+
InChIKeyMKPZDLQOSHIPDT-PJFVFNTRSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione with MolForge

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Related Compounds

(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22R,29S,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
CID 101337078
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
(2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene
CID 102131570
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
CID 98140953
15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,11-tetraene
CID 85344604
21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 159133758
11-anilinopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 15489266
(1R,8R,9R,11R)-10,12-dioxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 98543355
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
[(1S,2S,9R,10R,11S,13R)-12-pentacyclo[8.3.1.02,9.03,8.011,13]tetradeca-3,5,7-trienyl]methanol
CID 15625267
(6Z,12S,14R)-pentacyclo[7.5.1.02,12.04,11.010,14]pentadec-6-ene-3,15-dione
CID 135038227

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione?
The IUPAC name of (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione (CID 101337076) is (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione.
What is the SMILES notation for (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione?
The canonical SMILES for (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[C@@H]2[C@H]4C[C@@H]([C@H]12)[C@H]1[C@@H]4[C@H]2O[C@@H]1c1ccccc12)[C@H]1[C@@H]3[C@H]2O[C@@H]1c1ccccc12.
What is the InChIKey of (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione?
The InChIKey is MKPZDLQOSHIPDT-PJFVFNTRSA-N. The full InChI is InChI=1S/C32H28O4/c33-27-19-15-9-16(24-23(15)29-11-5-1-2-6-12(11)30(24)35-29)20(19)28(34)22-18-10-17(21(22)27)25-26(18)32-14-8-4-3-7-13(14)31(25)36-32/h1-8,15-26,29-32H,9-10H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,29+,30-,31-,32+.
What are the key properties of (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione?
(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione has a molecular weight of 476.57 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione is sourced from PubChem (CID 101337076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).