(7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol

C22H18O4 — CID 10712585

IUPAC(7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol
SMILESO[C@@H]1C=Cc2c(ccc3cc4ccc5c(c4cc23)C=C[C@H](O)[C@H]5O)[C@H]1O
InChIInChI=1S/C22H18O4/c23-19-7-5-13-15(21(19)25)3-1-11-9-12-2-4-16-14(18(12)10-17(11)13)6-8-20(24)22(16)26/h1-10,19-26H/t19-,20+,21-,22+
InChIKeyVWENAZFQXANLOD-COPRSSIGSA-N
MW346.38 g/mol
LogP2.84
Rot. Bonds

About (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol

(7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol (PubChem CID 10712585) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol.

Molecular Properties

Compound Name(7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol
PubChem CID10712585
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name(7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol
SMILESO[C@@H]1C=Cc2c(ccc3cc4ccc5c(c4cc23)C=C[C@H](O)[C@H]5O)[C@H]1O
InChIInChI=1S/C22H18O4/c23-19-7-5-13-15(21(19)25)3-1-11-9-12-2-4-16-14(18(12)10-17(11)13)6-8-20(24)22(16)26/h1-10,19-26H/t19-,20+,21-,22+
InChIKeyVWENAZFQXANLOD-COPRSSIGSA-N
XLogP2.84
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol?
The IUPAC name of (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol (CID 10712585) is (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol.
What is the SMILES notation for (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol?
The canonical SMILES for (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol is O[C@@H]1C=Cc2c(ccc3cc4ccc5c(c4cc23)C=C[C@H](O)[C@H]5O)[C@H]1O.
What is the InChIKey of (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol?
The InChIKey is VWENAZFQXANLOD-COPRSSIGSA-N. The full InChI is InChI=1S/C22H18O4/c23-19-7-5-13-15(21(19)25)3-1-11-9-12-2-4-16-14(18(12)10-17(11)13)6-8-20(24)22(16)26/h1-10,19-26H/t19-,20+,21-,22+.
What are the key properties of (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol?
(7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol has a molecular weight of 346.38 g/mol, XLogP of 2.84, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol is sourced from PubChem (CID 10712585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).