(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C29H32O4 — CID 101336608

IUPAC(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](c2cc3ccccc3c3ccccc23)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C29H32O4/c1-17-12-13-25-18(2)26(30-27-29(25)24(17)14-15-28(3,31-27)32-33-29)23-16-19-8-4-5-9-20(19)21-10-6-7-11-22(21)23/h4-11,16-18,24-27H,12-15H2,1-3H3/t17-,18-,24+,25+,26+,27-,28-,29-/m1/s1
InChIKeyFJWHSKQJSAKLAC-SYSDGWSBSA-N
MW444.57 g/mol
LogP6.92
Rot. Bonds1

About (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 101336608) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID101336608
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](c2cc3ccccc3c3ccccc23)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C29H32O4/c1-17-12-13-25-18(2)26(30-27-29(25)24(17)14-15-28(3,31-27)32-33-29)23-16-19-8-4-5-9-20(19)21-10-6-7-11-22(21)23/h4-11,16-18,24-27H,12-15H2,1-3H3/t17-,18-,24+,25+,26+,27-,28-,29-/m1/s1
InChIKeyFJWHSKQJSAKLAC-SYSDGWSBSA-N
XLogP6.92
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 101336608) is (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](c2cc3ccccc3c3ccccc23)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is FJWHSKQJSAKLAC-SYSDGWSBSA-N. The full InChI is InChI=1S/C29H32O4/c1-17-12-13-25-18(2)26(30-27-29(25)24(17)14-15-28(3,31-27)32-33-29)23-16-19-8-4-5-9-20(19)21-10-6-7-11-22(21)23/h4-11,16-18,24-27H,12-15H2,1-3H3/t17-,18-,24+,25+,26+,27-,28-,29-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 444.57 g/mol, XLogP of 6.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 101336608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).